V2Tc3As4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200838 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

V2Tc3As4

MP-ID

mp-3200838

Elements

Sites

Density

8.0801

g/cm³

Volume

142.95

Å³

Cell a

6.8492

Cell b

6.8492

Cell c

6.8359

α Angle

93.30

β Angle

93.10

γ Angle

152.69

Space Group

Point Group

Crystal System

Monoclinic

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
13.30	6.6557	66.9	(1,-1,0)
13.33	6.6419	16.9	(0,0,1)
18.86	4.7058	34.1	(1,-1,1)
18.89	4.6970	14.4	(1,-1,-1)
26.79	3.3278	27.8	(2,-2,0)
26.85	3.3210	49.4	(0,0,2)
29.20	3.0582	2.3	(1,0,0)
29.21	3.0576	6.8	(1,0,-1)
30.01	2.9775	1.4	(2,-2,1)
30.05	2.9738	2.0	(1,-1,2)
30.06	2.9730	2.4	(2,-2,-1)
34.99	2.5647	20.4	(2,-1,0)
34.99	2.5647	20.4	(1,-2,1)
35.00	2.5636	38.7	(2,-1,-1)
35.00	2.5636	38.7	(1,-2,0)
35.01	2.5631	31.6	(0,1,-2)
35.02	2.5620	30.4	(1,0,-2)
35.02	2.5620	30.4	(0,1,1)
38.25	2.3529	2.9	(2,-2,2)
38.33	2.3485	1.5	(2,-2,-2)
40.04	2.2517	64.2	(2,-1,1)
40.04	2.2517	64.2	(1,-2,2)
40.08	2.2495	58.7	(2,-1,-2)
40.08	2.2495	58.7	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.43575

eV/atom

Energy/atom

-18.75833

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7583

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

0.9981

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2165

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

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

As-rich Multi-Component

Matrix Element

As · 0.444

Related Tasks

Related computation task IDs (1)

aaahacze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200838

Reference Citation

The crystal structure and related material properties of V2Tc3As4 were obtained from the Materials Project database (MP-ID: mp-3200838, 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_V2Tc3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84924009
_cell_length_b   6.84923915
_cell_length_c   6.83586240
_cell_angle_alpha   93.30234848
_cell_angle_beta   93.09893298
_cell_angle_gamma   152.69197432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Tc3As4
_chemical_formula_sum   'V2 Tc3 As4'
_cell_volume   142.94713492
_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  0.00174199  0.99687619  0.99861818  1.0
  V  V1  1  0.61440096  0.30044533  0.91484629  1.0
  Tc  Tc2  1  0.38934231  0.69852141  0.08786672  1.0
  Tc  Tc3  1  0.69937728  0.61484121  0.31422149  1.0
  Tc  Tc4  1  0.30079780  0.39002789  0.69082669  1.0
  As  As5  1  0.27553777  0.93397492  0.20951569  1.0
  As  As6  1  0.06371530  0.28455003  0.34826532  1.0
  As  As7  1  0.94192177  0.71612611  0.65805087  1.0
  As  As8  1  0.71316083  0.06463291  0.77779374  1.0

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