CuSbRh2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867753 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CuSbRh2

MP-ID

mp-867753

Elements

Sites

Density

11.0952

g/cm³

Volume

58.54

Å³

Cell a

4.3583

Cell b

4.3583

Cell c

4.3583

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 14)

2θ	d (Å)	I	hkl
25.02	3.5585	2.1	(1,1,1)
25.02	3.5585	6.3	(1,0,0)
41.44	2.1791	100.0	(2,1,1)
41.44	2.1791	33.3	(1,0,-1)
41.44	2.1791	66.7	(1,-1,0)
49.02	1.8584	1.0	(2,2,1)
49.02	1.8584	2.1	(2,0,1)
60.04	1.5409	21.6	(2,2,0)
60.04	1.5409	10.8	(2,0,2)
75.58	1.2581	16.1	(3,3,2)
75.58	1.2581	10.8	(3,1,0)
75.58	1.2581	21.5	(3,0,1)
75.58	1.2581	10.8	(2,-1,-1)
75.58	1.2581	5.4	(1,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.29538

eV/atom

Energy/atom

-21.50177

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5018

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0014

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

187.600

GPa

G_VRH

192.924

GPa

Young's Modulus E

431.021

GPa

Poisson Ratio ν

0.117

Pugh Ratio K/G

0.972

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.804

Lame λ

58.984

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

3.6693

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1615

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.967

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnwyf aaadulhr aaaehfbn aaaetefw aaafcxeq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867753

Reference Citation

The crystal structure and related material properties of CuSbRh2 were obtained from the Materials Project database (MP-ID: mp-867753, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CuSbRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35825038
_cell_length_b   4.35825038
_cell_length_c   4.35825038
_cell_angle_alpha   59.99996737
_cell_angle_beta   59.99997810
_cell_angle_gamma   59.99996737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSbRh2
_chemical_formula_sum   'Cu1 Sb1 Rh2'
_cell_volume   58.53575807
_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
  Sb  Sb1  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link