Cu5Si4(HO7)2

High-Entropy Materials HEA

MP-ID: mp-709325 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

Cu5Si4(HO7)2

MP-ID

mp-709325

Elements

Sites

100

Density

3.6517

g/cm³

Volume

1,193.36

Å³

Cell a

5.3388

Cell b

10.5089

Cell c

21.2704

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

Point Group

mmm

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
8.31	10.6352	15.8	(0,0,2)
11.84	7.4752	77.8	(0,1,2)
16.67	5.3176	66.4	(0,0,4)
16.87	5.2544	25.7	(0,2,0)
18.84	4.7109	47.8	(0,2,2)
19.11	4.6449	1.4	(1,1,1)
20.44	4.3445	2.7	(1,1,2)
22.50	3.9518	6.9	(1,1,3)
23.76	3.7449	55.9	(1,2,0)
23.81	3.7376	99.8	(0,2,4)
24.13	3.6882	7.4	(1,2,1)
25.11	3.5465	6.8	(1,1,4)
25.12	3.5451	55.2	(0,0,6)
25.21	3.5323	20.5	(1,2,2)
26.54	3.3591	100.0	(0,1,6)
26.80	3.3271	9.5	(0,3,2)
26.93	3.3114	7.5	(1,2,3)
28.13	3.1719	8.0	(1,1,5)
29.17	3.0618	45.1	(1,2,4)
30.42	2.9388	36.9	(0,2,6)
30.56	2.9253	31.8	(0,3,4)
30.82	2.9014	87.6	(1,3,1)
31.47	2.8431	3.7	(1,1,6)
31.69	2.8237	19.7	(1,3,2)

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Energy Properties

Formation Energy/atom

-1.97733

eV/atom

Energy/atom

-6.70769

eV/atom

Energy above Hull

0.1244

eV/atom

Uncorrected Energy

-6.3230

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9981

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1419

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4934

J/mol·K

Ω Parameter

2.2380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.355%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7413

smaller = more stable mixing

VEC

5.160

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8237

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebhig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-709325

Reference Citation

The crystal structure and related material properties of Cu5Si4(HO7)2 were obtained from the Materials Project database (MP-ID: mp-709325, 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_Cu5Si4(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33874900
_cell_length_b   10.50888300
_cell_length_c   21.27036000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Si4(HO7)2
_chemical_formula_sum   'Cu20 Si16 H8 O56'
_cell_volume   1193.35841622
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.47757800  0.31699100  0.52849500  1.0
  Cu  Cu5  1  0.02242200  0.81699100  0.47150500  1.0
  Cu  Cu6  1  0.97757800  0.68300900  0.97150500  1.0
  Cu  Cu7  1  0.52242200  0.18300900  0.02849500  1.0
  Cu  Cu8  1  0.52242200  0.68300900  0.47150500  1.0
  Cu  Cu9  1  0.97757800  0.18300900  0.52849500  1.0
  Cu  Cu10  1  0.02242200  0.31699100  0.02849500  1.0
  Cu  Cu11  1  0.47757800  0.81699100  0.97150500  1.0
  Cu  Cu12  1  0.02632100  0.25231700  0.21995100  1.0
  Cu  Cu13  1  0.47367900  0.75231700  0.78004900  1.0
  Cu  Cu14  1  0.52632100  0.74768300  0.28004900  1.0
  Cu  Cu15  1  0.97367900  0.24768300  0.71995100  1.0
  Cu  Cu16  1  0.97367900  0.74768300  0.78004900  1.0
  Cu  Cu17  1  0.52632100  0.24768300  0.21995100  1.0
  Cu  Cu18  1  0.47367900  0.25231700  0.71995100  1.0
  Cu  Cu19  1  0.02632100  0.75231700  0.28004900  1.0
  Si  Si20  1  0.27377100  0.55513200  0.36705200  1.0
  Si  Si21  1  0.22622900  0.05513200  0.63294800  1.0
  Si  Si22  1  0.77377100  0.44486800  0.13294800  1.0
  Si  Si23  1  0.72622900  0.94486800  0.86705200  1.0
  Si  Si24  1  0.72622900  0.44486800  0.63294800  1.0
  Si  Si25  1  0.77377100  0.94486800  0.36705200  1.0
  Si  Si26  1  0.22622900  0.55513200  0.86705200  1.0
  Si  Si27  1  0.27377100  0.05513200  0.13294800  1.0
  Si  Si28  1  0.76547100  0.40058400  0.33951600  1.0
  Si  Si29  1  0.73452900  0.90058400  0.66048400  1.0
  Si  Si30  1  0.26547100  0.59941600  0.16048400  1.0
  Si  Si31  1  0.23452900  0.09941600  0.83951600  1.0
  Si  Si32  1  0.23452900  0.59941600  0.66048400  1.0
  Si  Si33  1  0.26547100  0.09941600  0.33951600  1.0
  Si  Si34  1  0.73452900  0.40058400  0.83951600  1.0
  Si  Si35  1  0.76547100  0.90058400  0.16048400  1.0
  H  H36  1  0.82690200  0.75815900  0.08155400  1.0
  H  H37  1  0.67309800  0.25815900  0.91844600  1.0
  H  H38  1  0.32690200  0.24184100  0.41844600  1.0
  H  H39  1  0.17309800  0.74184100  0.58155400  1.0
  H  H40  1  0.17309800  0.24184100  0.91844600  1.0
  H  H41  1  0.32690200  0.74184100  0.08155400  1.0
  H  H42  1  0.67309800  0.75815900  0.58155400  1.0
  H  H43  1  0.82690200  0.25815900  0.41844600  1.0
  O  O44  1  0.28827800  0.54828900  0.44415000  1.0
  O  O45  1  0.21172200  0.04828900  0.55585000  1.0
  O  O46  1  0.78827800  0.45171100  0.05585000  1.0
  O  O47  1  0.71172200  0.95171100  0.94415000  1.0
  O  O48  1  0.71172200  0.45171100  0.55585000  1.0
  O  O49  1  0.78827800  0.95171100  0.44415000  1.0
  O  O50  1  0.21172200  0.54828900  0.94415000  1.0
  O  O51  1  0.28827800  0.04828900  0.05585000  1.0
  O  O52  1  0.71225900  0.32739600  0.40678300  1.0
  O  O53  1  0.78774100  0.82739600  0.59321700  1.0
  O  O54  1  0.21225900  0.67260400  0.09321700  1.0
  O  O55  1  0.28774100  0.17260400  0.90678300  1.0
  O  O56  1  0.28774100  0.67260400  0.59321700  1.0
  O  O57  1  0.21225900  0.17260400  0.40678300  1.0
  O  O58  1  0.78774100  0.32739600  0.90678300  1.0
  O  O59  1  0.71225900  0.82739600  0.09321700  1.0
  O  O60  1  0.27036500  0.70400500  0.34286500  1.0
  O  O61  1  0.22963500  0.20400500  0.65713500  1.0
  O  O62  1  0.77036500  0.29599500  0.15713500  1.0
  O  O63  1  0.72963500  0.79599500  0.84286500  1.0
  O  O64  1  0.72963500  0.29599500  0.65713500  1.0
  O  O65  1  0.77036500  0.79599500  0.34286500  1.0
  O  O66  1  0.22963500  0.70400500  0.84286500  1.0
  O  O67  1  0.27036500  0.20400500  0.15713500  1.0
  O  O68  1  0.52402000  0.49478300  0.33285800  1.0
  O  O69  1  0.97598000  0.99478300  0.66714200  1.0
  O  O70  1  0.02402000  0.50521700  0.16714200  1.0
  O  O71  1  0.47598000  0.00521700  0.83285800  1.0
  O  O72  1  0.47598000  0.50521700  0.66714200  1.0
  O  O73  1  0.02402000  0.00521700  0.33285800  1.0
  O  O74  1  0.97598000  0.49478300  0.83285800  1.0
  O  O75  1  0.52402000  0.99478300  0.16714200  1.0
  O  O76  1  0.02607500  0.48147300  0.34047100  1.0
  O  O77  1  0.47392500  0.98147300  0.65952900  1.0
  O  O78  1  0.52607500  0.51852700  0.15952900  1.0
  O  O79  1  0.97392500  0.01852700  0.84047100  1.0
  O  O80  1  0.97392500  0.51852700  0.65952900  1.0
  O  O81  1  0.52607500  0.01852700  0.34047100  1.0
  O  O82  1  0.47392500  0.48147300  0.84047100  1.0
  O  O83  1  0.02607500  0.98147300  0.15952900  1.0
  O  O84  1  0.77727000  0.30273600  0.28048500  1.0
  O  O85  1  0.72273000  0.80273600  0.71951500  1.0
  O  O86  1  0.27727000  0.69726400  0.21951500  1.0
  O  O87  1  0.22273000  0.19726400  0.78048500  1.0
  O  O88  1  0.22273000  0.69726400  0.71951500  1.0
  O  O89  1  0.27727000  0.19726400  0.28048500  1.0
  O  O90  1  0.72273000  0.30273600  0.78048500  1.0
  O  O91  1  0.77727000  0.80273600  0.21951500  1.0
  O  O92  1  0.85866300  0.66184900  0.48534600  1.0
  O  O93  1  0.64133700  0.16184900  0.51465400  1.0
  O  O94  1  0.35866300  0.33815100  0.01465400  1.0
  O  O95  1  0.14133700  0.83815100  0.98534600  1.0
  O  O96  1  0.14133700  0.33815100  0.51465400  1.0
  O  O97  1  0.35866300  0.83815100  0.48534600  1.0
  O  O98  1  0.64133700  0.66184900  0.98534600  1.0
  O  O99  1  0.85866300  0.16184900  0.01465400  1.0

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