CuSiRh2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-978532 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CuSiRh2

MP-ID

mp-978532

Elements

Sites

Density

9.9000

g/cm³

Volume

49.89

Å³

Cell a

4.1322

Cell b

4.1322

Cell c

4.1322

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
26.42	3.3739	4.4	(1,1,1)
30.60	2.9219	18.3	(1,1,0)
43.82	2.0661	100.0	(2,1,1)
51.89	1.7620	2.0	(2,2,1)
54.39	1.6870	4.9	(2,2,2)
63.70	1.4609	15.8	(2,2,0)
72.31	1.3067	6.3	(3,2,1)
80.52	1.1929	31.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.56749

eV/atom

Energy/atom

-17.54074

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5407

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0381

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1900

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.652

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnvvb aaadwpqn aaaehbhp aaaetelz aaafczfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978532

Reference Citation

The crystal structure and related material properties of CuSiRh2 were obtained from the Materials Project database (MP-ID: mp-978532, 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_CuSiRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13216708
_cell_length_b   4.13216708
_cell_length_c   4.13216708
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiRh2
_chemical_formula_sum   'Cu1 Si1 Rh2'
_cell_volume   49.89058784
_cell_formula_units_Z   1
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  0.25000100  0.25000100  0.25000100  1.0
  Si  Si1  1  0.75000100  0.75000100  0.75000100  1.0
  Rh  Rh2  1  0.00000000  -0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.50000000  1.0

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