VCuRh2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-979910 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

VCuRh2

MP-ID

mp-979910

Elements

Sites

Density

10.2304

g/cm³

Volume

51.99

Å³

Cell a

4.1893

Cell b

4.1893

Cell c

4.1893

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 6)

2θ	d (Å)	I	hkl
30.17	2.9623	10.4	(1,1,0)
43.19	2.0947	100.0	(2,1,1)
53.58	1.7103	2.9	(2,2,2)
62.73	1.4811	15.7	(2,2,0)
71.17	1.3248	4.0	(3,2,1)
79.21	1.2094	31.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.32208

eV/atom

Energy/atom

-18.62428

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6243

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

218.716

GPa

G_VRH

37.090

GPa

Young's Modulus E

105.317

GPa

Poisson Ratio ν

0.420

Pugh Ratio K/G

5.897

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

17.426

Lame λ

193.989

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

0.8017

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2746

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnrun aaadwjns aaaetqnq aaafisgw aaagjdsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979910

Reference Citation

The crystal structure and related material properties of VCuRh2 were obtained from the Materials Project database (MP-ID: mp-979910, 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…

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Raw CIF Data

# generated using pymatgen
data_VCuRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18930050
_cell_length_b   4.18930050
_cell_length_c   4.18930050
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuRh2
_chemical_formula_sum   'V1 Cu1 Rh2'
_cell_volume   51.98876993
_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
  V  V0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.25000000  0.25000000  0.25000000  1.0
  Rh  Rh3  1  0.75000000  0.75000000  0.75000000  1.0

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