V(TcAs)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202984 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

V(TcAs)4

MP-ID

mp-3202984

Elements

Sites

Density

8.4759

g/cm³

Volume

145.49

Å³

Cell a

6.8590

Cell b

6.8590

Cell c

6.8596

α Angle

93.27

β Angle

93.28

γ Angle

152.34

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

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
13.29	6.6607	41.3	(0,0,1)
13.29	6.6601	41.3	(1,-1,0)
18.84	4.7099	21.4	(1,-1,-1)
18.84	4.7094	21.4	(1,-1,1)
26.77	3.3303	35.4	(0,0,2)
26.77	3.3300	35.4	(2,-2,0)
28.82	3.0973	2.3	(1,0,-1)
28.82	3.0973	2.3	(0,1,0)
28.83	3.0973	2.3	(0,1,-1)
28.83	3.0973	2.3	(1,0,0)
30.00	2.9787	4.5	(2,-2,-1)
30.00	2.9786	4.5	(1,-1,2)
34.66	2.5879	22.6	(1,0,-2)
34.66	2.5879	22.6	(0,1,1)
34.66	2.5878	26.1	(0,1,-2)
34.66	2.5878	26.1	(1,0,1)
34.66	2.5878	26.1	(2,-1,-1)
34.66	2.5878	26.1	(1,-2,0)
34.66	2.5878	22.6	(1,-2,1)
34.66	2.5878	22.6	(2,-1,0)
39.74	2.2681	56.9	(2,-1,-2)
39.74	2.2681	56.9	(1,-2,-1)
39.74	2.2679	56.9	(1,-2,2)
39.74	2.2679	56.9	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.34746

eV/atom

Energy/atom

-19.98950

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9895

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0195

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1845

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.444

Related Tasks

Related computation task IDs (1)

aaahagds

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202984

Reference Citation

The crystal structure and related material properties of V(TcAs)4 were obtained from the Materials Project database (MP-ID: mp-3202984, 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_V(TcAs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85899552
_cell_length_b   6.85899566
_cell_length_c   6.85958396
_cell_angle_alpha   93.27078902
_cell_angle_beta   93.28220963
_cell_angle_gamma   152.33549726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(TcAs)4
_chemical_formula_sum   'V1 Tc4 As4'
_cell_volume   145.48984965
_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
  Tc  Tc1  1  0.39083603  0.30232632  0.69316235  1.0
  Tc  Tc2  1  0.30229774  0.60912770  0.91142544  1.0
  Tc  Tc3  1  0.69770226  0.39087230  0.08857456  1.0
  Tc  Tc4  1  0.60916397  0.69767368  0.30683765  1.0
  As  As5  1  0.28131153  0.06490689  0.34621842  1.0
  As  As6  1  0.06494047  0.71875934  0.78370081  1.0
  As  As7  1  0.93505953  0.28124066  0.21629919  1.0
  As  As8  1  0.71868847  0.93509311  0.65378158  1.0

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