GaMo2C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079635 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaMo2C

MP-ID

mp-1079635

Elements

Sites

Density

8.5920

g/cm³

Volume

105.76

Å³

Cell a

3.0476

Cell b

3.0476

Cell c

13.1489

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

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
13.47	6.5744	3.1	(0,0,0,2)
27.13	3.2872	1.3	(0,0,0,4)
33.97	2.6393	22.4	(1,0,-1,0)
34.67	2.5876	1.3	(1,0,-1,1)
39.87	2.2610	100.0	(1,0,-1,3)
41.19	2.1915	18.2	(0,0,0,6)
44.00	2.0580	1.6	(1,0,-1,4)
54.42	1.6860	14.4	(1,0,-1,6)
60.50	1.5304	1.6	(1,0,-1,7)
60.79	1.5238	19.8	(2,-1,-1,0)
71.49	1.3196	2.5	(2,0,-2,0)
74.19	1.2782	14.2	(1,0,-1,9)
75.19	1.2636	14.8	(2,0,-2,3)
76.08	1.2511	17.5	(2,-1,-1,6)
85.99	1.1305	3.9	(2,0,-2,6)
89.43	1.0957	2.0	(0,0,0,12)

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Energy Properties

Formation Energy/atom

-0.11484

eV/atom

Energy/atom

-8.60244

eV/atom

Energy above Hull

0.0074

eV/atom

Uncorrected Energy

-18.5161

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

4.3146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0026

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 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

0.5915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2618

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Interstitial Alloy

Matrix Element

Mo · 0.500

Related Tasks

Related computation task IDs (5)

aaadmrlq aaadsqow aaaelngg aaaeulmh aaafdecg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079635

Reference Citation

The crystal structure and related material properties of GaMo2C were obtained from the Materials Project database (MP-ID: mp-1079635, 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_GaMo2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04755040
_cell_length_b   3.04755040
_cell_length_c   13.14886812
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaMo2C
_chemical_formula_sum   'Ga2 Mo4 C2'
_cell_volume   105.75984020
_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
  Ga  Ga0  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.25000000  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.41065073  1.0
  Mo  Mo3  1  0.66666700  0.33333300  0.58934927  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.91065073  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.08934927  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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