Ce2Si2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-582983 · Space group: Pca2_1 (#29)

Materials Project API

Basic Information

Formula

Ce2Si2O7

MP-ID

mp-582983

Elements

Sites

132

Density

5.1103

g/cm³

Volume

1,748.44

Å³

Cell a

7.3138

Cell b

10.1616

Cell c

23.5259

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pca2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.52	11.7630	28.7	(0,0,2)
15.06	5.8815	20.9	(0,0,4)
15.39	5.7557	17.4	(1,1,1)
17.42	5.0903	6.9	(0,1,4)
17.45	5.0808	2.0	(0,2,0)
18.75	4.7330	11.6	(1,1,3)
19.03	4.6643	31.6	(0,2,2)
21.27	4.1780	41.1	(1,1,4)
21.29	4.1727	1.5	(1,2,0)
21.63	4.1086	9.8	(1,2,1)
22.47	3.9571	1.1	(1,0,5)
22.61	3.9326	3.1	(1,2,2)
22.68	3.9210	2.1	(0,0,6)
24.14	3.6873	6.3	(1,1,5)
24.33	3.6581	3.0	(0,1,6)
24.34	3.6569	1.3	(2,0,0)
24.64	3.6135	10.5	(2,0,1)
26.17	3.4046	1.8	(2,1,1)
26.19	3.4032	9.5	(1,2,4)
26.90	3.3143	26.5	(2,0,3)
27.00	3.3025	4.3	(2,1,2)
27.26	3.2717	7.1	(1,1,6)
27.40	3.2549	10.9	(0,3,2)
28.32	3.1509	100.0	(2,1,3)

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Energy Properties

Formation Energy/atom

-3.52937

eV/atom

Energy/atom

-8.74394

eV/atom

Energy above Hull

0.0344

eV/atom

Uncorrected Energy

-8.3068

eV/atom

Volume/atom

13.25

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5452

J/mol·K

Ω Parameter

0.8456

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.926%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9577

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.578

Family

Interstitial Alloy

Matrix Element

O · 0.636

Related Tasks

Related computation task IDs (1)

aaabhekl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-582983

Reference Citation

The crystal structure and related material properties of Ce2Si2O7 were obtained from the Materials Project database (MP-ID: mp-582983, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ce2Si2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31379661
_cell_length_b   10.16157793
_cell_length_c   23.52592391
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Si2O7
_chemical_formula_sum   'Ce24 Si24 O84'
_cell_volume   1748.43994167
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ce  Ce0  1  0.58551671  0.63573229  0.83598002  1.0
  Ce  Ce1  1  0.12024271  0.50526383  0.92380425  1.0
  Ce  Ce2  1  0.85736005  0.73625382  0.68650498  1.0
  Ce  Ce3  1  0.41448329  0.13573229  0.16401998  1.0
  Ce  Ce4  1  0.64267267  0.76339815  0.18268590  1.0
  Ce  Ce5  1  0.14263995  0.23625382  0.31349502  1.0
  Ce  Ce6  1  0.88732418  0.85693758  0.33952231  1.0
  Ce  Ce7  1  0.64267267  0.26339815  0.31731410  1.0
  Ce  Ce8  1  0.12024271  0.00526383  0.57619575  1.0
  Ce  Ce9  1  0.14263995  0.73625382  0.18650498  1.0
  Ce  Ce10  1  0.35732733  0.26339815  0.81731410  1.0
  Ce  Ce11  1  0.37480486  0.50604431  0.07771685  1.0
  Ce  Ce12  1  0.41448329  0.63573229  0.33598002  1.0
  Ce  Ce13  1  0.87975729  0.50526383  0.42380425  1.0
  Ce  Ce14  1  0.11267582  0.85693758  0.83952231  1.0
  Ce  Ce15  1  0.85736005  0.23625382  0.81349502  1.0
  Ce  Ce16  1  0.37480486  0.00604431  0.42228315  1.0
  Ce  Ce17  1  0.62519514  0.50604431  0.57771685  1.0
  Ce  Ce18  1  0.35732733  0.76339815  0.68268590  1.0
  Ce  Ce19  1  0.62519514  0.00604431  0.92228315  1.0
  Ce  Ce20  1  0.88732418  0.35693758  0.16047769  1.0
  Ce  Ce21  1  0.11267582  0.35693758  0.66047769  1.0
  Ce  Ce22  1  0.87975729  0.00526383  0.07619575  1.0
  Ce  Ce23  1  0.58551671  0.13573229  0.66401998  1.0
  Si  Si24  1  0.84895281  0.24158230  0.53271311  1.0
  Si  Si25  1  0.11295377  0.12627588  0.91567325  1.0
  Si  Si26  1  0.41950844  0.24349658  0.53632327  1.0
  Si  Si27  1  0.15104719  0.74158230  0.46728689  1.0
  Si  Si28  1  0.57367260  0.43429089  0.72079920  1.0
  Si  Si29  1  0.15104719  0.24158230  0.03271311  1.0
  Si  Si30  1  0.07309223  0.55812969  0.77686339  1.0
  Si  Si31  1  0.38332746  0.88066742  0.07887794  1.0
  Si  Si32  1  0.38332746  0.38066742  0.42112206  1.0
  Si  Si33  1  0.84895281  0.74158230  0.96728689  1.0
  Si  Si34  1  0.58049156  0.24349658  0.03632327  1.0
  Si  Si35  1  0.42632740  0.93429089  0.27920080  1.0
  Si  Si36  1  0.88704623  0.12627588  0.41567325  1.0
  Si  Si37  1  0.42632740  0.43429089  0.22079920  1.0
  Si  Si38  1  0.57367260  0.93429089  0.77920080  1.0
  Si  Si39  1  0.88704623  0.62627588  0.08432675  1.0
  Si  Si40  1  0.11295377  0.62627588  0.58432675  1.0
  Si  Si41  1  0.61667254  0.38066742  0.92112206  1.0
  Si  Si42  1  0.92690777  0.05812969  0.22313661  1.0
  Si  Si43  1  0.58049156  0.74349658  0.46367673  1.0
  Si  Si44  1  0.41950844  0.74349658  0.96367673  1.0
  Si  Si45  1  0.92690777  0.55812969  0.27686339  1.0
  Si  Si46  1  0.07309223  0.05812969  0.72313661  1.0
  Si  Si47  1  0.61667254  0.88066742  0.57887794  1.0
  O  O48  1  0.63712586  0.40146642  0.78696139  1.0
  O  O49  1  0.05193403  0.39623865  0.77530482  1.0
  O  O50  1  0.02258787  0.72083563  0.41224020  1.0
  O  O51  1  0.58185876  0.86951427  0.50855600  1.0
  O  O52  1  0.70135592  0.87887461  0.83127596  1.0
  O  O53  1  0.30533813  0.56000491  0.60404729  1.0
  O  O54  1  0.37837136  0.73236502  0.10850154  1.0
  O  O55  1  0.29864408  0.37887461  0.16872404  1.0
  O  O56  1  0.44127855  0.59662532  0.21796125  1.0
  O  O57  1  0.55872145  0.59662532  0.71796125  1.0
  O  O58  1  0.06163448  0.04688617  0.38837896  1.0
  O  O59  1  0.22023952  0.60071273  0.82570015  1.0
  O  O60  1  0.69466187  0.56000491  0.10404729  1.0
  O  O61  1  0.79860384  0.46067323  0.90216711  1.0
  O  O62  1  0.06163448  0.54688617  0.11162104  1.0
  O  O63  1  0.13458733  0.60164873  0.71195751  1.0
  O  O64  1  0.10640960  0.27585265  0.88753621  1.0
  O  O65  1  0.61497494  0.34448095  0.21764178  1.0
  O  O66  1  0.94806597  0.89623865  0.22469518  1.0
  O  O67  1  0.97741213  0.72083563  0.91224020  1.0
  O  O68  1  0.15998587  0.88950667  0.49098038  1.0
  O  O69  1  0.58185876  0.36951427  0.99144400  1.0
  O  O70  1  0.43753123  0.95243125  0.60765610  1.0
  O  O71  1  0.20139616  0.46067323  0.40216711  1.0
  O  O72  1  0.79860384  0.96067323  0.59783289  1.0
  O  O73  1  0.88497710  0.14626851  0.71357188  1.0
  O  O74  1  0.69466187  0.06000491  0.39595271  1.0
  O  O75  1  0.37837136  0.23236502  0.39149846  1.0
  O  O76  1  0.36287414  0.90146642  0.21303861  1.0
  O  O77  1  0.68224638  0.12015971  0.00825442  1.0
  O  O78  1  0.31775362  0.12015971  0.50825442  1.0
  O  O79  1  0.41814124  0.36951427  0.49144400  1.0
  O  O80  1  0.02258787  0.22083563  0.08775980  1.0
  O  O81  1  0.86541267  0.10164873  0.28804249  1.0
  O  O82  1  0.97741213  0.22083563  0.58775980  1.0
  O  O83  1  0.68224638  0.62015971  0.49174558  1.0
  O  O84  1  0.64047240  0.28802315  0.09930773  1.0
  O  O85  1  0.20139616  0.96067323  0.09783289  1.0
  O  O86  1  0.36287414  0.40146642  0.28696139  1.0
  O  O87  1  0.84001413  0.38950667  0.50901962  1.0
  O  O88  1  0.08761916  0.63194498  0.51464750  1.0
  O  O89  1  0.91238084  0.63194498  0.01464750  1.0
  O  O90  1  0.56246877  0.45243125  0.39234390  1.0
  O  O91  1  0.86541267  0.60164873  0.21195751  1.0
  O  O92  1  0.70135592  0.37887461  0.66872404  1.0
  O  O93  1  0.89359040  0.77585265  0.11246379  1.0
  O  O94  1  0.64047240  0.78802315  0.40069227  1.0
  O  O95  1  0.36362631  0.70551368  0.44792560  1.0
  O  O96  1  0.93836552  0.04688617  0.88837896  1.0
  O  O97  1  0.31775362  0.62015971  0.99174558  1.0
  O  O98  1  0.88497710  0.64626851  0.78642812  1.0
  O  O99  1  0.77976048  0.10071273  0.17429985  1.0
  O  O100  1  0.11502290  0.14626851  0.21357188  1.0
  O  O101  1  0.93836552  0.54688617  0.61162104  1.0
  O  O102  1  0.22023952  0.10071273  0.67429985  1.0
  O  O103  1  0.30533813  0.06000491  0.89595271  1.0
  O  O104  1  0.94806597  0.39623865  0.27530482  1.0
  O  O105  1  0.10640960  0.77585265  0.61246379  1.0
  O  O106  1  0.89359040  0.27585265  0.38753621  1.0
  O  O107  1  0.38502506  0.34448095  0.71764178  1.0
  O  O108  1  0.63712586  0.90146642  0.71303861  1.0
  O  O109  1  0.61497494  0.84448095  0.28235822  1.0
  O  O110  1  0.36362631  0.20551368  0.05207440  1.0
  O  O111  1  0.29864408  0.87887461  0.33127596  1.0
  O  O112  1  0.38502506  0.84448095  0.78235822  1.0
  O  O113  1  0.62162864  0.73236502  0.60850154  1.0
  O  O114  1  0.35952760  0.78802315  0.90069227  1.0
  O  O115  1  0.05193403  0.89623865  0.72469518  1.0
  O  O116  1  0.43753123  0.45243125  0.89234390  1.0
  O  O117  1  0.13458733  0.10164873  0.78804249  1.0
  O  O118  1  0.55872145  0.09662532  0.78203875  1.0
  O  O119  1  0.41814124  0.86951427  0.00855600  1.0
  O  O120  1  0.77976048  0.60071273  0.32570015  1.0
  O  O121  1  0.56246877  0.95243125  0.10765610  1.0
  O  O122  1  0.15998587  0.38950667  0.00901962  1.0
  O  O123  1  0.35952760  0.28802315  0.59930773  1.0
  O  O124  1  0.44127855  0.09662532  0.28203875  1.0
  O  O125  1  0.63637369  0.70551368  0.94792560  1.0
  O  O126  1  0.63637369  0.20551368  0.55207440  1.0
  O  O127  1  0.08761916  0.13194498  0.98535250  1.0
  O  O128  1  0.91238084  0.13194498  0.48535250  1.0
  O  O129  1  0.62162864  0.23236502  0.89149846  1.0
  O  O130  1  0.84001413  0.88950667  0.99098038  1.0
  O  O131  1  0.11502290  0.64626851  0.28642812  1.0

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