Ta2GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025427 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ta2GaC

MP-ID

mp-1025427

Elements

Sites

Density

12.9569

g/cm³

Volume

113.71

Å³

Cell a

3.1114

Cell b

3.1114

Cell c

13.5634

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
13.05	6.7817	20.0	(0,0,0,2)
26.28	3.3909	10.8	(0,0,0,4)
33.25	2.6945	11.7	(1,-1,0,0)
33.25	2.6945	23.3	(1,0,-1,0)
33.92	2.6429	5.6	(1,-1,0,1)
33.92	2.6429	11.2	(1,0,-1,1)
38.91	2.3146	50.0	(1,-1,0,3)
38.91	2.3146	100.0	(1,0,-1,3)
39.88	2.2606	28.3	(0,0,0,6)
42.87	2.1096	2.2	(1,-1,0,4)
42.87	2.1096	4.4	(1,0,-1,4)
52.87	1.7318	7.1	(1,-1,0,6)
52.87	1.7318	14.3	(1,0,-1,6)
58.69	1.5731	3.2	(1,-1,0,7)
58.69	1.5731	6.4	(1,0,-1,7)
59.41	1.5557	20.5	(2,-1,-1,0)
59.41	1.5557	10.2	(1,1,-2,0)
61.12	1.5163	1.5	(2,-1,-1,2)
66.08	1.4140	3.7	(2,-1,-1,4)
66.08	1.4140	1.8	(1,1,-2,4)
69.27	1.3563	1.9	(0,0,0,10)
69.81	1.3473	1.4	(2,-2,0,0)
69.81	1.3473	2.8	(2,0,-2,0)
70.20	1.3407	1.5	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.56442

eV/atom

Energy/atom

-30.20784

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2078

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

4.3593

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

Ta · 0.500

Element Family

5d-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

0.3844

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4290

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Ta · 0.500

Related Tasks

Related computation task IDs (5)

aaadmpju aaadsrhi aaaelzcb aaaeulyx aaafjgoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025427

Reference Citation

The crystal structure and related material properties of Ta2GaC were obtained from the Materials Project database (MP-ID: mp-1025427, 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_Ta2GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11135022
_cell_length_b   3.11135022
_cell_length_c   13.56342451
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00003284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GaC
_chemical_formula_sum   'Ta4 Ga2 C2'
_cell_volume   113.70973349
_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  0.66666700  0.33333300  0.40939728  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.59060272  1.0
  Ta  Ta2  1  0.33333300  0.66666700  0.90939728  1.0
  Ta  Ta3  1  0.66666700  0.33333300  0.09060272  1.0
  Ga  Ga4  1  0.66666700  0.33333300  0.75000000  1.0
  Ga  Ga5  1  0.33333300  0.66666700  0.25000000  1.0
  C  C6  1  -0.00000000  0.00000000  0.00000000  1.0
  C  C7  1  -0.00000000  0.00000000  0.50000000  1.0

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