Ta4VGa3N

High-Entropy Materials HEA

MP-ID: mp-3296441 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ta4VGa3N

MP-ID

mp-3296441

Elements

Sites

Density

12.7546

g/cm³

Volume

259.84

Å³

Cell a

7.5799

Cell b

7.5799

Cell c

5.2221

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.49	6.5644	11.4	(1,0,-1,0)
16.98	5.2221	7.6	(0,0,0,1)
21.75	4.0867	5.9	(1,0,-1,1)
27.17	3.2822	10.8	(2,0,-2,0)
29.11	3.0673	16.2	(1,-2,1,1)
29.11	3.0673	32.4	(2,-1,-1,1)
32.21	2.7789	5.1	(2,0,-2,1)
34.35	2.6110	28.0	(0,0,0,2)
36.20	2.4811	20.6	(2,-3,1,0)
36.20	2.4811	41.3	(3,-1,-2,0)
37.05	2.4262	36.9	(1,0,-1,2)
40.24	2.2410	100.0	(3,-2,-1,1)
40.24	2.2410	100.0	(3,-1,-2,1)
41.26	2.1881	32.8	(3,0,-3,0)
42.02	2.1502	27.9	(1,-2,1,2)
42.02	2.1502	55.8	(2,-1,-1,2)
44.33	2.0433	1.2	(2,0,-2,2)
44.91	2.0181	4.6	(3,0,-3,1)
50.76	1.7986	7.1	(3,-1,-2,2)
51.29	1.7813	12.7	(4,-2,-2,1)
53.29	1.7192	4.2	(4,-1,-3,1)
54.54	1.6825	1.5	(1,0,-1,3)
56.04	1.6411	12.2	(4,0,-4,0)
58.33	1.5818	6.8	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.59950

eV/atom

Energy/atom

-28.58994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5899

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

0.6889

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.4858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.942%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4626

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfokf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296441

Reference Citation

The crystal structure and related material properties of Ta4VGa3N were obtained from the Materials Project database (MP-ID: mp-3296441, 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_Ta4VGa3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57992982
_cell_length_b   7.57993012
_cell_length_c   5.22204642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4VGa3N
_chemical_formula_sum   'Ta8 V2 Ga6 N2'
_cell_volume   259.83744274
_cell_formula_units_Z   2
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  0.23463750  0.00000000  0.25305607  1.0
  Ta  Ta1  1  0.76536250  1.00000000  0.74694393  1.0
  Ta  Ta2  1  0.00000000  0.23463750  0.25305607  1.0
  Ta  Ta3  1  1.00000000  0.76536250  0.74694393  1.0
  Ta  Ta4  1  0.76536250  0.76536250  0.25305607  1.0
  Ta  Ta5  1  0.23463750  0.23463750  0.74694393  1.0
  Ta  Ta6  1  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta7  1  0.33333300  0.66666700  0.50000000  1.0
  V  V8  1  0.33333300  0.66666700  0.00000000  1.0
  V  V9  1  0.66666700  0.33333300  0.00000000  1.0
  Ga  Ga10  1  0.58987833  1.00000000  0.23368687  1.0
  Ga  Ga11  1  0.41012167  0.00000000  0.76631313  1.0
  Ga  Ga12  1  1.00000000  0.58987833  0.23368687  1.0
  Ga  Ga13  1  0.00000000  0.41012167  0.76631313  1.0
  Ga  Ga14  1  0.41012167  0.41012167  0.23368687  1.0
  Ga  Ga15  1  0.58987833  0.58987833  0.76631313  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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