V2GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080835 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

V2GaC

MP-ID

mp-1080835

Elements

Sites

Density

6.4603

g/cm³

Volume

94.39

Å³

Cell a

2.9193

Cell b

2.9193

Cell c

12.7893

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
13.85	6.3947	1.9	(0,0,0,2)
27.90	3.1973	2.5	(0,0,0,4)
35.51	2.5282	10.2	(1,-1,0,0)
35.51	2.5282	20.4	(1,0,-1,0)
36.22	2.4802	1.2	(1,-1,0,1)
36.22	2.4802	2.4	(1,0,-1,1)
38.28	2.3511	1.6	(1,-1,0,2)
38.28	2.3511	3.2	(1,0,-1,2)
41.53	2.1746	50.0	(1,-1,0,3)
41.53	2.1746	100.0	(1,0,-1,3)
42.41	2.1316	27.7	(0,0,0,6)
50.78	1.7981	1.0	(1,-1,0,5)
50.78	1.7981	2.1	(1,0,-1,5)
56.47	1.6296	7.6	(1,-1,0,6)
56.47	1.6296	15.2	(1,0,-1,6)
63.76	1.4597	18.8	(2,-1,-1,0)
63.76	1.4597	9.4	(1,1,-2,0)
75.16	1.2641	1.0	(2,-2,0,0)
75.16	1.2641	2.1	(2,0,-2,0)
76.97	1.2388	21.0	(1,0,-1,9)
79.00	1.2119	6.6	(2,-2,0,3)
79.00	1.2119	13.2	(2,0,-2,3)
79.60	1.2043	15.6	(2,-1,-1,6)
79.60	1.2043	7.8	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-0.56953

eV/atom

Energy/atom

-12.96183

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9618

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

4.3810

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

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

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3796

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Interstitial Alloy

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (5)

aaadmraf aaadsxgf aaaemctp aaaeusun aaafwxgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080835

Reference Citation

The crystal structure and related material properties of V2GaC were obtained from the Materials Project database (MP-ID: mp-1080835, 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_V2GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91929843
_cell_length_b   2.91929843
_cell_length_c   12.78934063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001703
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2GaC
_chemical_formula_sum   'V4 Ga2 C2'
_cell_volume   94.39211115
_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
  V  V0  1  0.33333300  0.66666700  0.41358238  1.0
  V  V1  1  0.66666700  0.33333300  0.58641762  1.0
  V  V2  1  0.66666700  0.33333300  0.91358238  1.0
  V  V3  1  0.33333300  0.66666700  0.08641762  1.0
  Ga  Ga4  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga5  1  0.66666700  0.33333300  0.25000000  1.0
  C  C6  1  -0.00000000  0.00000000  0.50000000  1.0
  C  C7  1  -0.00000000  0.00000000  -0.00000000  1.0

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