Ta2V3Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201803 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta2V3Cr

MP-ID

mp-3201803

Elements

Sites

Density

10.7176

g/cm³

Volume

87.80

Å³

Cell a

4.9569

Cell b

4.9569

Cell c

4.9569

α Angle

60.87

β Angle

60.87

γ Angle

60.87

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.72	4.0911	55.3	(1,0,0)
22.11	4.0205	19.8	(1,1,1)
35.76	2.5109	66.1	(1,-1,0)
35.76	2.5109	33.1	(1,0,-1)
36.25	2.4780	91.7	(2,1,1)
42.23	2.1400	38.7	(1,-1,1)
42.23	2.1400	19.4	(1,1,-1)
42.45	2.1297	20.0	(2,0,1)
42.45	2.1297	100.0	(2,1,0)
42.87	2.1095	57.5	(2,2,1)
44.28	2.0456	5.5	(0,2,0)
44.28	2.0456	11.0	(2,0,0)
45.10	2.0103	5.4	(2,2,2)
51.84	1.7637	2.4	(2,0,2)
51.84	1.7637	4.8	(2,2,0)
56.50	1.6287	1.7	(1,-2,0)
56.50	1.6287	5.0	(2,-1,0)
56.50	1.6287	3.3	(2,0,-1)
57.02	1.6151	5.2	(3,1,1)
57.53	1.6019	4.9	(3,2,2)
64.25	1.4496	12.2	(2,-1,-1)
64.25	1.4496	6.1	(1,1,-2)
64.57	1.4432	23.2	(3,0,1)
64.57	1.4432	11.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.12805

eV/atom

Energy/atom

-25.88234

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8823

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

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

7.4268

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0657

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

V-rich Multi-Component

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (1)

aaahaekh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201803

Reference Citation

The crystal structure and related material properties of Ta2V3Cr were obtained from the Materials Project database (MP-ID: mp-3201803, 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_Ta2V3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95685990
_cell_length_b   4.95685991
_cell_length_c   4.95685999
_cell_angle_alpha   60.86738885
_cell_angle_beta   60.86738022
_cell_angle_gamma   60.86739407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2V3Cr
_chemical_formula_sum   'Ta2 V3 Cr1'
_cell_volume   87.80428559
_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
  Ta  Ta0  1  0.62517802  0.62517802  0.62517802  1.0
  Ta  Ta1  1  0.37482198  0.37482198  0.37482198  1.0
  V  V2  1  0.00000000  0.50000000  0.00000000  1.0
  V  V3  1  0.50000000  0.00000000  0.00000000  1.0
  V  V4  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.00000000  1.0

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