Nb2GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079546 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nb2GaC

MP-ID

mp-1079546

Elements

Sites

Density

7.6060

g/cm³

Volume

116.82

Å³

Cell a

3.1498

Cell b

3.1498

Cell c

13.5970

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 16)

2θ	d (Å)	I	hkl
13.02	6.7985	2.2	(0,0,0,2)
26.22	3.3992	1.4	(0,0,0,4)
32.83	2.7278	22.2	(1,0,-1,0)
33.51	2.6745	1.2	(1,0,-1,1)
38.52	2.3371	100.0	(1,0,-1,3)
39.78	2.2662	18.0	(0,0,0,6)
42.49	2.1275	1.8	(1,0,-1,4)
52.50	1.7431	14.6	(1,0,-1,6)
58.32	1.5823	2.0	(1,0,-1,7)
58.62	1.5749	20.4	(2,-1,-1,0)
68.84	1.3639	2.6	(2,0,-2,0)
71.37	1.3216	13.8	(1,0,-1,9)
72.35	1.3060	14.8	(2,0,-2,3)
73.18	1.2933	17.3	(2,-1,-1,6)
82.56	1.1686	3.7	(2,0,-2,6)
85.75	1.1331	1.8	(0,0,0,12)

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Energy Properties

Formation Energy/atom

-0.56238

eV/atom

Energy/atom

-18.27692

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2769

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

4.3168

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

Nb · 0.500

Element Family

4d-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

0.3430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3906

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.648

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

Nb · 0.500

Related Tasks

Related computation task IDs (5)

aaadmjom aaadsoer aaaemiab aaaeuqgk aaafcaql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079546

Reference Citation

The crystal structure and related material properties of Nb2GaC were obtained from the Materials Project database (MP-ID: mp-1079546, 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_Nb2GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14974906
_cell_length_b   3.14974906
_cell_length_c   13.59695923
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000453
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GaC
_chemical_formula_sum   'Nb4 Ga2 C2'
_cell_volume   116.82191362
_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
  Nb  Nb0  1  0.33333300  0.66666700  0.40941939  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.59058061  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.90941939  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.09058061  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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