Mg6GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017277 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6GaC

MP-ID

mp-1017277

Elements

Sites

Density

2.4787

g/cm³

Volume

152.45

Å³

Cell a

6.3418

Cell b

6.3418

Cell c

3.8272

α Angle

90.00

β Angle

90.00

γ Angle

97.93

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
14.10	6.2812	37.8	(1,0,0)
18.55	4.7836	4.4	(1,-1,0)
21.34	4.1636	7.6	(1,1,0)
23.24	3.8272	2.3	(0,0,1)
27.29	3.2683	33.5	(1,0,1)
28.42	3.1406	5.6	(2,0,0)
30.00	2.9782	1.7	(2,-1,0)
33.62	2.6658	26.5	(2,1,0)
37.03	2.4278	100.0	(2,0,1)
37.61	2.3918	23.0	(2,-2,0)
38.29	2.3504	41.5	(2,-1,1)
43.21	2.0937	7.7	(3,0,0)
43.47	2.0818	11.3	(2,2,0)
47.51	1.9136	16.7	(0,0,2)
48.84	1.8649	5.6	(3,-2,0)
49.63	1.8368	4.3	(3,0,1)
49.81	1.8305	3.3	(1,0,2)
49.87	1.8288	4.7	(2,2,1)
52.64	1.7388	1.2	(1,1,2)
53.66	1.7082	5.8	(3,1,1)
54.76	1.6764	2.7	(3,-2,1)
56.30	1.6342	1.6	(2,0,2)
58.60	1.5754	9.6	(4,-1,0)
58.80	1.5703	5.5	(4,0,0)

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Energy Properties

Formation Energy/atom

0.30608

eV/atom

Energy/atom

-2.44916

eV/atom

Energy above Hull

0.3530

eV/atom

Uncorrected Energy

-2.4492

eV/atom

Volume/atom

19.06

Å³

c/a Ratio

0.6035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.781%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4197

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.354

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxpil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017277

Reference Citation

The crystal structure and related material properties of Mg6GaC were obtained from the Materials Project database (MP-ID: mp-1017277, 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_Mg6GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34180169
_cell_length_b   6.34180169
_cell_length_c   3.82720400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.92856789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaC
_chemical_formula_sum   'Mg6 Ga1 C1'
_cell_volume   152.45281681
_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  0.38771700  0.09602000  0.50000000  1.0
  Mg  Mg1  1  0.90398000  0.61228300  0.50000000  1.0
  Mg  Mg2  1  0.20824500  0.43883700  0.00000000  1.0
  Mg  Mg3  1  0.56116300  0.79175500  0.00000000  1.0
  Mg  Mg4  1  0.68076800  0.31923200  0.00000000  1.0
  Mg  Mg5  1  0.11017500  0.88982500  0.00000000  1.0
  Ga  Ga6  1  0.88801500  0.11198500  0.50000000  1.0
  C  C7  1  0.25994000  0.74006000  0.50000000  1.0

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