Ca3Cu5Si9O26

High-Entropy Materials HEA

MP-ID: mp-722867 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca3Cu5Si9O26

MP-ID

mp-722867

Elements

Sites

Density

3.5153

g/cm³

Volume

1,045.56

Å³

Cell a

7.1948

Cell b

7.1948

Cell c

20.2067

α Angle

88.96

β Angle

91.04

γ Angle

90.80

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

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
8.76	10.1001	2.2	(0,0,2)
12.31	7.1929	49.3	(1,0,0)
12.99	6.8149	44.1	(1,0,-1)
13.14	6.7381	30.6	(1,0,1)
14.99	5.9093	12.4	(1,0,-2)
15.25	5.8099	8.7	(1,0,2)
17.32	5.1211	2.1	(1,-1,0)
17.56	5.0520	14.0	(1,1,0)
17.56	5.0500	6.3	(0,0,4)
17.88	4.9603	11.8	(1,0,-3)
18.10	4.9010	2.2	(1,1,1)
18.21	4.8722	6.4	(1,0,3)
19.23	4.6154	15.9	(1,-1,-2)
19.64	4.5211	6.5	(1,-1,2)
19.65	4.5183	7.6	(1,1,2)
21.68	4.0986	9.3	(1,0,4)
22.00	4.0410	1.3	(1,1,3)
24.44	3.6426	6.6	(1,-1,-4)
24.76	3.5965	10.7	(2,0,0)
24.93	3.5716	3.0	(1,1,4)
25.07	3.5518	1.4	(2,0,-1)
25.08	3.5507	3.9	(1,-1,4)
25.09	3.5498	17.6	(1,0,-5)
25.48	3.4958	16.8	(1,0,5)

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Energy Properties

Formation Energy/atom

-2.74238

eV/atom

Energy/atom

-7.48628

eV/atom

Energy above Hull

0.0497

eV/atom

Uncorrected Energy

-7.0709

eV/atom

Volume/atom

12.16

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.605

Element Family

Metalloid-Nonmetal

Solute Fraction

0.395

Interstitial Fraction

0.209

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0675

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8753

J/mol·K

Ω Parameter

1.0565

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8582

smaller = more stable mixing

VEC

4.674

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7700

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaceslv aaaebadn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-722867

Reference Citation

The crystal structure and related material properties of Ca3Cu5Si9O26 were obtained from the Materials Project database (MP-ID: mp-722867, 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_Ca3Cu5Si9O26
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19479992
_cell_length_b   7.19479992
_cell_length_c   20.20672971
_cell_angle_alpha   88.95710896
_cell_angle_beta   91.04289104
_cell_angle_gamma   90.79726489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cu5Si9O26
_chemical_formula_sum   'Ca6 Cu10 Si18 O52'
_cell_volume   1045.56126658
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.27380400  0.27380400  0.75000000  1.0
  Ca  Ca1  1  0.72619600  0.72619600  0.25000000  1.0
  Ca  Ca2  1  0.71102000  0.76241500  0.92984900  1.0
  Ca  Ca3  1  0.76241500  0.71102000  0.57015100  1.0
  Ca  Ca4  1  0.28898000  0.23758500  0.07015100  1.0
  Ca  Ca5  1  0.23758500  0.28898000  0.42984900  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu8  1  0.97392900  0.51047800  0.83954800  1.0
  Cu  Cu9  1  0.51047800  0.97392900  0.66045200  1.0
  Cu  Cu10  1  0.02607100  0.48952200  0.16045200  1.0
  Cu  Cu11  1  0.48952200  0.02607100  0.33954800  1.0
  Cu  Cu12  1  0.96097600  0.01769100  0.82862900  1.0
  Cu  Cu13  1  0.01769100  0.96097600  0.67137100  1.0
  Cu  Cu14  1  0.03902400  0.98230900  0.17137100  1.0
  Cu  Cu15  1  0.98230900  0.03902400  0.32862900  1.0
  Si  Si16  1  0.24328100  0.24777000  0.91147600  1.0
  Si  Si17  1  0.24777000  0.24328100  0.58852400  1.0
  Si  Si18  1  0.75671900  0.75223000  0.08852400  1.0
  Si  Si19  1  0.75223000  0.75671900  0.41147600  1.0
  Si  Si20  1  0.65465000  0.25609900  0.90690300  1.0
  Si  Si21  1  0.25609900  0.65465000  0.59309700  1.0
  Si  Si22  1  0.34535000  0.74390100  0.09309700  1.0
  Si  Si23  1  0.74390100  0.34535000  0.40690300  1.0
  Si  Si24  1  0.69313900  0.23723300  0.19570200  1.0
  Si  Si25  1  0.23723300  0.69313900  0.30429800  1.0
  Si  Si26  1  0.30686100  0.76276700  0.80429800  1.0
  Si  Si27  1  0.76276700  0.30686100  0.69570200  1.0
  Si  Si28  1  0.28019900  0.28019900  0.25000000  1.0
  Si  Si29  1  0.71980100  0.71980100  0.75000000  1.0
  Si  Si30  1  0.75031200  0.18054800  0.05127900  1.0
  Si  Si31  1  0.18054800  0.75031200  0.44872100  1.0
  Si  Si32  1  0.24968800  0.81945200  0.94872100  1.0
  Si  Si33  1  0.81945200  0.24968800  0.55127900  1.0
  O  O34  1  0.44268200  0.26423700  0.87166300  1.0
  O  O35  1  0.26423700  0.44268200  0.62833700  1.0
  O  O36  1  0.55731800  0.73576300  0.12833700  1.0
  O  O37  1  0.73576300  0.55731800  0.37166300  1.0
  O  O38  1  0.08291100  0.25743000  0.85221200  1.0
  O  O39  1  0.25743000  0.08291100  0.64778800  1.0
  O  O40  1  0.91708900  0.74257000  0.14778800  1.0
  O  O41  1  0.74257000  0.91708900  0.35221200  1.0
  O  O42  1  0.15209700  0.23507500  0.18394100  1.0
  O  O43  1  0.23507500  0.15209700  0.31605900  1.0
  O  O44  1  0.84790300  0.76492500  0.81605900  1.0
  O  O45  1  0.76492500  0.84790300  0.68394100  1.0
  O  O46  1  0.22966100  0.40121100  0.96803300  1.0
  O  O47  1  0.40121100  0.22966100  0.53196700  1.0
  O  O48  1  0.77033900  0.59878900  0.03196700  1.0
  O  O49  1  0.59878900  0.77033900  0.46803300  1.0
  O  O50  1  0.80556400  0.43007800  0.20938900  1.0
  O  O51  1  0.43007800  0.80556400  0.29061100  1.0
  O  O52  1  0.19443600  0.56992200  0.79061100  1.0
  O  O53  1  0.56992200  0.19443600  0.70938900  1.0
  O  O54  1  0.76345600  0.45234500  0.89458300  1.0
  O  O55  1  0.45234500  0.76345600  0.60541700  1.0
  O  O56  1  0.23654400  0.54765500  0.10541700  1.0
  O  O57  1  0.54765500  0.23654400  0.39458300  1.0
  O  O58  1  0.80614200  0.04931000  0.21550000  1.0
  O  O59  1  0.04931000  0.80614200  0.28450000  1.0
  O  O60  1  0.19385800  0.95069000  0.78450000  1.0
  O  O61  1  0.95069000  0.19385800  0.71550000  1.0
  O  O62  1  0.61180900  0.23460100  0.98816500  1.0
  O  O63  1  0.23460100  0.61180900  0.51183500  1.0
  O  O64  1  0.38819100  0.76539900  0.01183500  1.0
  O  O65  1  0.76539900  0.38819100  0.48816500  1.0
  O  O66  1  0.61960600  0.22764600  0.11596900  1.0
  O  O67  1  0.22764600  0.61960600  0.38403100  1.0
  O  O68  1  0.38039400  0.77235400  0.88403100  1.0
  O  O69  1  0.77235400  0.38039400  0.61596900  1.0
  O  O70  1  0.50112200  0.24444900  0.23811600  1.0
  O  O71  1  0.24444900  0.50112200  0.26188400  1.0
  O  O72  1  0.49887800  0.75555100  0.76188400  1.0
  O  O73  1  0.75555100  0.49887800  0.73811600  1.0
  O  O74  1  0.95631200  0.27087100  0.05420100  1.0
  O  O75  1  0.27087100  0.95631200  0.44579900  1.0
  O  O76  1  0.04368800  0.72912900  0.94579900  1.0
  O  O77  1  0.72912900  0.04368800  0.55420100  1.0
  O  O78  1  0.23376500  0.04737100  0.95213300  1.0
  O  O79  1  0.04737100  0.23376500  0.54786700  1.0
  O  O80  1  0.76623500  0.95262900  0.04786700  1.0
  O  O81  1  0.95262900  0.76623500  0.45213300  1.0
  O  O82  1  0.06639100  0.75331700  0.61496800  1.0
  O  O83  1  0.75331700  0.06639100  0.88503200  1.0
  O  O84  1  0.93360900  0.24668300  0.38503200  1.0
  O  O85  1  0.24668300  0.93360900  0.11496800  1.0

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