Mg14GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026421 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14GaC

MP-ID

mp-1026421

Elements

Sites

Density

2.1065

g/cm³

Volume

332.66

Å³

Cell a

6.2154

Cell b

6.2154

Cell c

9.9433

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 24)

2θ	d (Å)	I	hkl
8.89	9.9433	7.8	(0,0,0,1)
16.47	5.3827	4.3	(1,0,-1,0)
18.75	4.7336	13.9	(1,0,-1,1)
24.37	3.6522	1.7	(1,0,-1,2)
26.90	3.3144	2.7	(0,0,0,3)
30.13	2.9662	5.6	(2,-1,-1,1)
31.70	2.8223	5.7	(1,0,-1,3)
33.29	2.6914	16.6	(2,0,-2,0)
33.29	2.6914	8.3	(0,2,-2,0)
34.52	2.5979	4.3	(2,0,-2,1)
36.13	2.4858	25.1	(0,0,0,4)
38.02	2.3668	100.0	(2,0,-2,2)
39.76	2.2671	1.1	(1,1,-2,3)
43.31	2.0893	1.4	(2,0,-2,3)
45.51	1.9932	1.1	(3,-1,-2,1)
45.51	1.9932	2.2	(2,1,-3,1)
48.34	1.8829	1.3	(3,-1,-2,2)
49.94	1.8261	9.8	(2,0,-2,4)
49.94	1.8261	4.9	(0,2,-2,4)
51.77	1.7657	1.3	(3,0,-3,1)
52.80	1.7339	1.6	(2,1,-3,3)
54.80	1.6751	1.7	(2,-1,-1,5)
57.63	1.5994	1.4	(2,0,-2,5)
59.49	1.5539	16.9	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.27727

eV/atom

Energy/atom

-1.91558

eV/atom

Energy above Hull

0.3007

eV/atom

Uncorrected Energy

-1.9156

eV/atom

Volume/atom

20.79

Å³

c/a Ratio

1.5998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

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

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.3702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3161

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.088

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026421

Reference Citation

The crystal structure and related material properties of Mg14GaC were obtained from the Materials Project database (MP-ID: mp-1026421, 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_Mg14GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21543677
_cell_length_b   6.21543630
_cell_length_c   9.94333085
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14GaC
_chemical_formula_sum   'Mg14 Ga1 C1'
_cell_volume   332.66398300
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.17025151  0.83512526  0.12500000  1.0
  Mg  Mg1  1  0.16141551  0.83070725  0.62500000  1.0
  Mg  Mg2  1  0.66487474  0.32974849  0.12500000  1.0
  Mg  Mg3  1  0.66929275  0.33858449  0.62500000  1.0
  Mg  Mg4  1  0.66487474  0.83512526  0.12500000  1.0
  Mg  Mg5  1  0.66929275  0.83070725  0.62500000  1.0
  Mg  Mg6  1  0.32784502  0.17215498  0.38719959  1.0
  Mg  Mg7  1  0.32784502  0.17215498  0.86280041  1.0
  Mg  Mg8  1  0.32784502  0.65569104  0.38719959  1.0
  Mg  Mg9  1  0.32784502  0.65569104  0.86280041  1.0
  Mg  Mg10  1  0.84430896  0.17215498  0.38719959  1.0
  Mg  Mg11  1  0.84430896  0.17215498  0.86280041  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37432521  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87567479  1.0
  Ga  Ga14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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