V2CrRe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865484 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

V2CrRe

MP-ID

mp-865484

Elements

Sites

Density

10.7853

g/cm³

Volume

52.36

Å³

Cell a

4.1993

Cell b

4.1993

Cell c

4.1993

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

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 10)

2θ	d (Å)	I	hkl
25.99	3.4287	37.2	(1,1,1)
30.10	2.9693	21.8	(1,1,0)
43.08	2.0996	100.0	(2,1,1)
51.00	1.7906	19.5	(2,2,1)
53.45	1.7143	6.3	(2,2,2)
62.56	1.4847	15.8	(2,2,0)
68.92	1.3624	8.3	(3,1,1)
70.98	1.3279	8.3	(3,2,1)
78.98	1.2122	31.5	(3,3,2)
84.84	1.1429	6.7	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.23462

eV/atom

Energy/atom

-24.15040

eV/atom

Energy above Hull

0.0045

eV/atom

Uncorrected Energy

-24.1504

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0147

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000280

μB/Å³

Elastic Properties

K_VRH

253.319

GPa

G_VRH

112.266

GPa

Young's Modulus E

293.448

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.256

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.236

Lame λ

178.475

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-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

3.3482

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1132

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.458

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachxmi aaadwktt aaaegtib aaaetsze aaafbqzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865484

Reference Citation

The crystal structure and related material properties of V2CrRe were obtained from the Materials Project database (MP-ID: mp-865484, 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_V2CrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19926718
_cell_length_b   4.19926718
_cell_length_c   4.19926718
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrRe
_chemical_formula_sum   'V2 Cr1 Re1'
_cell_volume   52.36070985
_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  0.50000000  0.50000000  0.50000000  1.0
  V  V1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.25000100  0.25000100  0.25000100  1.0
  Re  Re3  1  0.75000000  0.75000000  0.75000000  1.0

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