Ce2Si2O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-672208 · Space group: P4_1 (#76)
Basic Information
Formula
Ce2Si2O7
MP-ID
mp-672208
Elements
3
Sites
88
Density
5.0575
g/cm³
Volume
1,177.80
ų
Cell a
6.8715
Å
Cell b
6.8715
Å
Cell c
24.9439
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_1
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.88 | 6.8715 | 2.4 | (1,0,0) |
| 14.20 | 6.2360 | 7.8 | (0,0,4) |
| 14.72 | 6.0185 | 10.6 | (1,0,2) |
| 16.74 | 5.2968 | 8.8 | (1,0,3) |
| 18.26 | 4.8589 | 26.9 | (1,1,0) |
| 18.60 | 4.7693 | 7.5 | (1,1,1) |
| 19.61 | 4.5275 | 44.8 | (1,1,2) |
| 21.18 | 4.1951 | 64.2 | (1,1,3) |
| 22.02 | 4.0370 | 10.2 | (1,0,5) |
| 23.21 | 3.8328 | 3.8 | (1,1,4) |
| 25.03 | 3.5570 | 17.0 | (1,0,6) |
| 25.59 | 3.4808 | 47.8 | (1,1,5) |
| 25.93 | 3.4358 | 27.8 | (2,0,0) |
| 26.18 | 3.4036 | 41.2 | (2,0,1) |
| 26.92 | 3.3124 | 89.2 | (2,0,2) |
| 28.10 | 3.1754 | 46.9 | (2,0,3) |
| 28.21 | 3.1634 | 1.3 | (1,0,7) |
| 28.25 | 3.1589 | 51.0 | (1,1,6) |
| 28.63 | 3.1180 | 100.0 | (0,0,8) |
| 29.06 | 3.0730 | 2.1 | (2,1,0) |
| 29.28 | 3.0500 | 62.3 | (2,1,1) |
| 29.69 | 3.0093 | 18.4 | (2,0,4) |
| 29.95 | 2.9838 | 25.5 | (2,1,2) |
| 31.03 | 2.8825 | 51.8 | (2,1,3) |
Energy Properties
Formation Energy/atom
-3.54336
eV/atom
Energy/atom
-8.75793
eV/atom
Energy above Hull
0.0205
eV/atom
Uncorrected Energy
-8.3208
eV/atom
Volume/atom
13.38
ų
c/a Ratio
3.6300
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.2767
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.007030
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.588
Family
Interstitial Alloy
Matrix Element
O · 0.636
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672208
Reference Citation
The crystal structure and related material properties of Ce2Si2O7 were obtained from the Materials Project database (MP-ID: mp-672208, 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
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 6.87153241
_cell_length_b 6.87153241
_cell_length_c 24.94392174
_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 'Ce16 Si16 O56'
_cell_volume 1177.80104064
_cell_formula_units_Z 8
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 0.77196221 0.88378725 0.89159404 1.0
Ce Ce1 1 0.82875914 0.51780045 0.39878618 1.0
Ce Ce2 1 0.76752486 0.29813436 0.00099030 1.0
Ce Ce3 1 0.48219955 0.82875914 0.64878618 1.0
Ce Ce4 1 0.23247514 0.70186564 0.50099030 1.0
Ce Ce5 1 0.51780045 0.17124086 0.14878618 1.0
Ce Ce6 1 0.91608030 0.66192412 0.75191644 1.0
Ce Ce7 1 0.70186564 0.76752486 0.25099030 1.0
Ce Ce8 1 0.08391970 0.33807588 0.25191644 1.0
Ce Ce9 1 0.33807588 0.91608030 0.00191644 1.0
Ce Ce10 1 0.29813436 0.23247514 0.75099030 1.0
Ce Ce11 1 0.11621275 0.77196221 0.14159404 1.0
Ce Ce12 1 0.17124086 0.48219955 0.89878618 1.0
Ce Ce13 1 0.22803779 0.11621275 0.39159404 1.0
Ce Ce14 1 0.88378725 0.22803779 0.64159404 1.0
Ce Ce15 1 0.66192412 0.08391970 0.50191644 1.0
Si Si16 1 0.59392122 0.69864521 0.11467860 1.0
Si Si17 1 0.40607878 0.30135479 0.61467860 1.0
Si Si18 1 0.26166358 0.37704738 0.02172359 1.0
Si Si19 1 0.14858499 0.23332073 0.51672953 1.0
Si Si20 1 0.76667927 0.14858499 0.76672953 1.0
Si Si21 1 0.70305524 0.01024636 0.37208752 1.0
Si Si22 1 0.98975364 0.70305524 0.62208752 1.0
Si Si23 1 0.85141501 0.76667927 0.01672953 1.0
Si Si24 1 0.62295262 0.26166358 0.27172359 1.0
Si Si25 1 0.29694476 0.98975364 0.87208752 1.0
Si Si26 1 0.69864521 0.40607878 0.86467860 1.0
Si Si27 1 0.30135479 0.59392122 0.36467860 1.0
Si Si28 1 0.73833642 0.62295262 0.52172359 1.0
Si Si29 1 0.23332073 0.85141501 0.26672953 1.0
Si Si30 1 0.01024636 0.29694476 0.12208752 1.0
Si Si31 1 0.37704738 0.73833642 0.77172359 1.0
O O32 1 0.18921804 0.78407303 0.59552105 1.0
O O33 1 0.84381216 0.95721114 0.79849581 1.0
O O34 1 0.88852679 0.61581698 0.96660721 1.0
O O35 1 0.95721114 0.15618784 0.54849581 1.0
O O36 1 0.87397513 0.75520439 0.48102854 1.0
O O37 1 0.28755090 0.36610320 0.55833743 1.0
O O38 1 0.51590367 0.51937095 0.89024941 1.0
O O39 1 0.46059264 0.02497724 0.91847646 1.0
O O40 1 0.32787554 0.57351125 0.99071484 1.0
O O41 1 0.24479561 0.87397513 0.73102854 1.0
O O42 1 0.71244910 0.63389680 0.05833743 1.0
O O43 1 0.15618784 0.04278886 0.29849581 1.0
O O44 1 0.44403497 0.23657945 0.03961864 1.0
O O45 1 0.42905959 0.87644048 0.82469517 1.0
O O46 1 0.15230460 0.13091734 0.14850666 1.0
O O47 1 0.76342055 0.44403497 0.28961864 1.0
O O48 1 0.27464172 0.05241739 0.49201887 1.0
O O49 1 0.81078196 0.21592697 0.09552105 1.0
O O50 1 0.78407303 0.81078196 0.34552105 1.0
O O51 1 0.74857168 0.81167694 0.15418732 1.0
O O52 1 0.72535828 0.94758261 0.99201887 1.0
O O53 1 0.05241739 0.72535828 0.24201887 1.0
O O54 1 0.55596503 0.76342055 0.53961864 1.0
O O55 1 0.94758261 0.27464172 0.74201887 1.0
O O56 1 0.81167694 0.25142832 0.90418732 1.0
O O57 1 0.57094041 0.12355952 0.32469517 1.0
O O58 1 0.57351125 0.67212446 0.74071484 1.0
O O59 1 0.86406585 0.56983264 0.84623637 1.0
O O60 1 0.13593415 0.43016736 0.34623637 1.0
O O61 1 0.84769540 0.86908266 0.64850666 1.0
O O62 1 0.38418302 0.88852679 0.21660721 1.0
O O63 1 0.23657945 0.55596503 0.78961864 1.0
O O64 1 0.12602487 0.24479561 0.98102854 1.0
O O65 1 0.51937095 0.48409633 0.64024941 1.0
O O66 1 0.63389680 0.28755090 0.80833743 1.0
O O67 1 0.21592697 0.18921804 0.84552105 1.0
O O68 1 0.04278886 0.84381216 0.04849581 1.0
O O69 1 0.67212446 0.42648875 0.49071484 1.0
O O70 1 0.56983264 0.13593415 0.59623637 1.0
O O71 1 0.36610320 0.71244910 0.30833743 1.0
O O72 1 0.42648875 0.32787554 0.24071484 1.0
O O73 1 0.86908266 0.15230460 0.39850666 1.0
O O74 1 0.87644048 0.57094041 0.57469517 1.0
O O75 1 0.43016736 0.86406585 0.09623637 1.0
O O76 1 0.25142832 0.18832306 0.65418732 1.0
O O77 1 0.18832306 0.74857168 0.40418732 1.0
O O78 1 0.02497724 0.53940736 0.66847646 1.0
O O79 1 0.53940736 0.97502276 0.41847646 1.0
O O80 1 0.48062905 0.51590367 0.14024941 1.0
O O81 1 0.12355952 0.42905959 0.07469517 1.0
O O82 1 0.13091734 0.84769540 0.89850666 1.0
O O83 1 0.11147321 0.38418302 0.46660721 1.0
O O84 1 0.97502276 0.46059264 0.16847646 1.0
O O85 1 0.75520439 0.12602487 0.23102854 1.0
O O86 1 0.48409633 0.48062905 0.39024941 1.0
O O87 1 0.61581698 0.11147321 0.71660721 1.0
