V4TcAs4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201912 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

V4TcAs4

MP-ID

mp-3201912

Elements

Sites

Density

7.1224

g/cm³

Volume

140.23

Å³

Cell a

6.8101

Cell b

6.8101

Cell c

6.7731

α Angle

92.86

β Angle

93.59

γ Angle

152.64

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
13.38	6.6167	13.5	(1,-1,0)
13.46	6.5787	40.4	(0,0,1)
18.96	4.6810	19.9	(1,-1,-1)
19.09	4.6496	9.6	(1,-1,1)
26.95	3.3084	35.9	(2,-2,0)
27.11	3.2893	19.4	(0,0,2)
29.32	3.0461	5.9	(0,1,0)
29.34	3.0439	2.4	(0,1,-1)
30.15	2.9637	4.5	(2,-2,-1)
30.26	2.9534	2.3	(1,-1,-2)
30.32	2.9477	3.7	(2,-2,1)
30.43	2.9376	2.3	(1,-1,2)
35.14	2.5540	14.5	(1,-2,0)
35.14	2.5540	14.5	(2,-1,-1)
35.19	2.5502	30.6	(1,-2,1)
35.20	2.5496	9.1	(0,1,1)
35.20	2.5496	9.1	(1,0,-2)
35.25	2.5458	71.5	(0,1,-2)
38.46	2.3405	5.0	(2,-2,-2)
40.24	2.2414	100.0	(1,-2,-1)
40.38	2.2336	94.9	(1,-2,2)
40.92	2.2056	23.1	(3,-3,0)
41.17	2.1929	19.7	(0,0,3)
43.17	2.0954	60.9	(3,-3,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.55854

eV/atom

Energy/atom

-16.24222

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2422

eV/atom

Volume/atom

15.58

Å³

c/a Ratio

0.9946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.444

Element Family

3d-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

7.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2593

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

0.599

Family

V-rich Multi-Component

Matrix Element

V · 0.444

Related Tasks

Related computation task IDs (1)

aaahaeom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201912

Reference Citation

The crystal structure and related material properties of V4TcAs4 were obtained from the Materials Project database (MP-ID: mp-3201912, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_V4TcAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81007706
_cell_length_b   6.81007747
_cell_length_c   6.77309515
_cell_angle_alpha   92.86003784
_cell_angle_beta   93.58859396
_cell_angle_gamma   152.63828443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4TcAs4
_chemical_formula_sum   'V4 Tc1 As4'
_cell_volume   140.22540984
_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  0.99943599  0.99935260  0.99878759  1.0
  V  V1  1  0.69310807  0.61924696  0.31235803  1.0
  V  V2  1  0.30847336  0.37985066  0.68832402  1.0
  V  V3  1  0.62409541  0.30265687  0.92675328  1.0
  Tc  Tc4  1  0.37938970  0.69497282  0.07436552  1.0
  As  As5  1  0.27906336  0.94166404  0.22073139  1.0
  As  As6  1  0.06537031  0.28205385  0.34742416  1.0
  As  As7  1  0.93884422  0.72119815  0.66004538  1.0
  As  As8  1  0.71221658  0.05899905  0.77121562  1.0

Get direct link