CuSiH12(OF)6

High-Entropy Materials HEA

MP-ID: mp-721943 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CuSiH12(OF)6

MP-ID

mp-721943

Elements

Sites

104

Density

2.1727

g/cm³

Volume

959.07

Å³

Cell a

11.0600

Cell b

11.0600

Cell c

11.0600

α Angle

111.42

β Angle

111.42

γ Angle

111.42

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

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
14.30	6.1929	2.9	(1,1,-1)
19.43	4.5688	100.0	(2,0,-2)
21.10	4.2111	24.8	(0,0,2)
21.10	4.2111	49.5	(2,0,0)
26.13	3.4108	1.8	(3,0,-2)
27.09	3.2912	1.1	(3,0,-1)
28.83	3.0964	15.3	(2,2,-2)
29.62	3.0163	1.0	(3,-2,-2)
31.23	2.8643	15.2	(3,1,-3)
31.88	2.8074	1.2	(3,0,0)
33.39	2.6836	7.0	(3,-1,1)
33.39	2.6836	3.5	(3,1,-1)
33.99	2.6378	1.1	(4,-2,-2)
35.01	2.5632	40.5	(4,0,-2)
37.60	2.3919	2.9	(3,2,-2)
39.07	2.3055	2.6	(4,1,-3)
39.23	2.2963	2.1	(3,1,0)
40.20	2.2431	1.5	(4,1,-2)
40.93	2.2048	2.1	(4,1,-4)
41.59	2.1714	1.3	(5,-1,-2)
42.16	2.1432	4.9	(5,-1,-3)
42.96	2.1055	9.4	(4,0,0)
43.15	2.0963	1.9	(5,-2,-3)
43.86	2.0643	4.9	(3,3,-3)

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Energy Properties

Formation Energy/atom

-1.77503

eV/atom

Energy/atom

-5.29202

eV/atom

Energy above Hull

0.0104

eV/atom

Uncorrected Energy

-5.0269

eV/atom

Volume/atom

9.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1772

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.462

Element Family

Alkali-AlkEarth

Solute Fraction

0.538

Interstitial Fraction

0.038

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2843

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6773

J/mol·K

Ω Parameter

14.1109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7993

smaller = more stable mixing

VEC

3.115

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7980

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabqkln aaacxokm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-721943

Reference Citation

The crystal structure and related material properties of CuSiH12(OF)6 were obtained from the Materials Project database (MP-ID: mp-721943, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CuSiH12(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.05998218
_cell_length_b   11.05998218
_cell_length_c   11.05998215
_cell_angle_alpha   111.41839530
_cell_angle_beta   111.41839530
_cell_angle_gamma   111.41839882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiH12(OF)6
_chemical_formula_sum   'Cu4 Si4 H48 O24 F24'
_cell_volume   959.07132023
_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  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si5  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.00000000  0.50000000  0.00000000  1.0
  H  H8  1  0.13415700  0.30903500  0.20776400  1.0
  H  H9  1  0.30903500  0.20776400  0.13415700  1.0
  H  H10  1  0.20776400  0.13415700  0.30903500  1.0
  H  H11  1  0.86584300  0.69096500  0.79223600  1.0
  H  H12  1  0.69096500  0.79223600  0.86584300  1.0
  H  H13  1  0.79223600  0.86584300  0.69096500  1.0
  H  H14  1  0.99506400  0.24853200  0.04103000  1.0
  H  H15  1  0.24853200  0.04103000  0.99506400  1.0
  H  H16  1  0.04103000  0.99506400  0.24853200  1.0
  H  H17  1  0.00493600  0.75146800  0.95897000  1.0
  H  H18  1  0.75146800  0.95897000  0.00493600  1.0
  H  H19  1  0.95897000  0.00493600  0.75146800  1.0
  H  H20  1  0.11593000  0.77221300  0.72808600  1.0
  H  H21  1  0.77221300  0.72808600  0.11593000  1.0
  H  H22  1  0.72808600  0.11593000  0.77221300  1.0
  H  H23  1  0.88407000  0.22778700  0.27191400  1.0
  H  H24  1  0.22778700  0.27191400  0.88407000  1.0
  H  H25  1  0.27191400  0.88407000  0.22778700  1.0
  H  H26  1  0.01719400  0.75647300  0.56948800  1.0
  H  H27  1  0.75647300  0.56948800  0.01719400  1.0
  H  H28  1  0.56948800  0.01719400  0.75647300  1.0
  H  H29  1  0.98280600  0.24352700  0.43051200  1.0
  H  H30  1  0.24352700  0.43051200  0.98280600  1.0
  H  H31  1  0.43051200  0.98280600  0.24352700  1.0
  H  H32  1  0.04761300  0.49319000  0.74427600  1.0
  H  H33  1  0.49319000  0.74427600  0.04761300  1.0
  H  H34  1  0.74427600  0.04761300  0.49319000  1.0
  H  H35  1  0.95238700  0.50681000  0.25572400  1.0
  H  H36  1  0.50681000  0.25572400  0.95238700  1.0
  H  H37  1  0.25572400  0.95238700  0.50681000  1.0
  H  H38  1  0.18263200  0.48955300  0.72285300  1.0
  H  H39  1  0.48955300  0.72285300  0.18263200  1.0
  H  H40  1  0.72285300  0.18263200  0.48955300  1.0
  H  H41  1  0.81736800  0.51044700  0.27714700  1.0
  H  H42  1  0.51044700  0.27714700  0.81736800  1.0
  H  H43  1  0.27714700  0.81736800  0.51044700  1.0
  H  H44  1  0.32611500  0.72052900  0.66516200  1.0
  H  H45  1  0.72052900  0.66516200  0.32611500  1.0
  H  H46  1  0.66516200  0.32611500  0.72052900  1.0
  H  H47  1  0.67388500  0.27947100  0.33483800  1.0
  H  H48  1  0.27947100  0.33483800  0.67388500  1.0
  H  H49  1  0.33483800  0.67388500  0.27947100  1.0
  H  H50  1  0.27926700  0.60070200  0.49788300  1.0
  H  H51  1  0.60070200  0.49788300  0.27926700  1.0
  H  H52  1  0.49788300  0.27926700  0.60070200  1.0
  H  H53  1  0.72073300  0.39929800  0.50211700  1.0
  H  H54  1  0.39929800  0.50211700  0.72073300  1.0
  H  H55  1  0.50211700  0.72073300  0.39929800  1.0
  O  O56  1  0.02881500  0.21598800  0.11199000  1.0
  O  O57  1  0.21598800  0.11199000  0.02881500  1.0
  O  O58  1  0.11199000  0.02881500  0.21598800  1.0
  O  O59  1  0.97118500  0.78401200  0.88801000  1.0
  O  O60  1  0.78401200  0.88801000  0.97118500  1.0
  O  O61  1  0.88801000  0.97118500  0.78401200  1.0
  O  O62  1  0.01761600  0.69767200  0.61944900  1.0
  O  O63  1  0.69767200  0.61944900  0.01761600  1.0
  O  O64  1  0.61944900  0.01761600  0.69767200  1.0
  O  O65  1  0.98238400  0.30232800  0.38055100  1.0
  O  O66  1  0.30232800  0.38055100  0.98238400  1.0
  O  O67  1  0.38055100  0.98238400  0.30232800  1.0
  O  O68  1  0.11371900  0.52878000  0.70838400  1.0
  O  O69  1  0.52878000  0.70838400  0.11371900  1.0
  O  O70  1  0.70838400  0.11371900  0.52878000  1.0
  O  O71  1  0.88628100  0.47122000  0.29161600  1.0
  O  O72  1  0.47122000  0.29161600  0.88628100  1.0
  O  O73  1  0.29161600  0.88628100  0.47122000  1.0
  O  O74  1  0.25613800  0.67296400  0.55158800  1.0
  O  O75  1  0.67296400  0.55158800  0.25613800  1.0
  O  O76  1  0.55158800  0.25613800  0.67296400  1.0
  O  O77  1  0.74386200  0.32703600  0.44841200  1.0
  O  O78  1  0.32703600  0.44841200  0.74386200  1.0
  O  O79  1  0.44841200  0.74386200  0.32703600  1.0
  F  F80  1  0.32789300  0.48107400  0.39214900  1.0
  F  F81  1  0.48107400  0.39214900  0.32789300  1.0
  F  F82  1  0.39214900  0.32789300  0.48107400  1.0
  F  F83  1  0.67210700  0.51892600  0.60785100  1.0
  F  F84  1  0.51892600  0.60785100  0.67210700  1.0
  F  F85  1  0.60785100  0.67210700  0.51892600  1.0
  F  F86  1  0.07930400  0.69927600  0.08153300  1.0
  F  F87  1  0.69927600  0.08153300  0.07930400  1.0
  F  F88  1  0.08153300  0.07930400  0.69927600  1.0
  F  F89  1  0.92069600  0.30072400  0.91846700  1.0
  F  F90  1  0.30072400  0.91846700  0.92069600  1.0
  F  F91  1  0.91846700  0.92069600  0.30072400  1.0
  F  F92  1  0.10116400  0.54268000  0.18550800  1.0
  F  F93  1  0.54268000  0.18550800  0.10116400  1.0
  F  F94  1  0.18550800  0.10116400  0.54268000  1.0
  F  F95  1  0.89883600  0.45732000  0.81449200  1.0
  F  F96  1  0.45732000  0.81449200  0.89883600  1.0
  F  F97  1  0.81449200  0.89883600  0.45732000  1.0
  F  F98  1  0.15786000  0.52504600  0.98993300  1.0
  F  F99  1  0.52504600  0.98993300  0.15786000  1.0
  F  F100  1  0.98993300  0.15786000  0.52504600  1.0
  F  F101  1  0.84214000  0.47495400  0.01006700  1.0
  F  F102  1  0.47495400  0.01006700  0.84214000  1.0
  F  F103  1  0.01006700  0.84214000  0.47495400  1.0

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