V2CrTc

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865495 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

V2CrTc

MP-ID

mp-865495

Elements

Sites

Density

8.0824

g/cm³

Volume

51.75

Å³

Cell a

4.1829

Cell b

4.1829

Cell c

4.1829

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
26.09	3.4153	8.9	(1,1,1)
30.22	2.9577	6.2	(1,1,0)
43.26	2.0914	100.0	(2,1,1)
51.22	1.7836	4.6	(2,2,1)
53.67	1.7076	1.7	(2,2,2)
62.84	1.4789	15.2	(2,2,0)
69.23	1.3571	1.9	(3,2,2)
71.30	1.3227	2.2	(3,2,1)
79.35	1.2075	29.5	(3,3,2)
85.25	1.1384	1.6	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.21485

eV/atom

Energy/atom

-17.51914

eV/atom

Energy above Hull

0.0044

eV/atom

Uncorrected Energy

-17.5191

eV/atom

Volume/atom

12.94

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

0.000030

μB/Å³

Elastic Properties

K_VRH

238.066

GPa

G_VRH

95.291

GPa

Young's Modulus E

252.221

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.498

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.577

Lame λ

174.539

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

19.3977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.089%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1132

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachxmr aaadwjzi aaaehggp aaaetssa aaafckpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865495

Reference Citation

The crystal structure and related material properties of V2CrTc were obtained from the Materials Project database (MP-ID: mp-865495, 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_V2CrTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18285608
_cell_length_b   4.18285608
_cell_length_c   4.18285608
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrTc
_chemical_formula_sum   'V2 Cr1 Tc1'
_cell_volume   51.74921530
_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  0.50000100  0.50000100  0.50000100  1.0
  V  V1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc3  1  0.74999900  0.74999900  0.74999900  1.0

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