Mg6GaC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017252 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6GaC

MP-ID

mp-1017252

Elements

Sites

Density

2.3983

g/cm³

Volume

315.13

Å³

Cell a

4.6593

Cell b

5.9333

Cell c

11.3990

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
15.55	5.6995	19.8	(0,0,2)
16.85	5.2630	12.3	(0,1,1)
19.05	4.6593	12.7	(1,0,0)
24.68	3.6073	7.4	(1,0,2)
25.53	3.4886	24.9	(1,1,1)
27.88	3.1998	20.7	(0,1,3)
30.12	2.9666	1.4	(0,2,0)
31.39	2.8498	26.4	(0,0,4)
33.99	2.6377	4.7	(1,1,3)
34.07	2.6315	15.6	(0,2,2)
35.89	2.5024	5.9	(1,2,0)
36.98	2.4311	31.9	(1,0,4)
38.65	2.3297	32.2	(2,0,0)
39.32	2.2913	100.0	(1,2,2)
41.89	2.1565	3.4	(2,0,2)
42.43	2.1303	2.8	(2,1,1)
44.06	2.0552	2.7	(0,2,4)
46.61	1.9486	2.0	(0,3,1)
46.94	1.9358	11.2	(1,1,5)
48.33	1.8834	8.5	(2,1,3)
48.41	1.8804	3.6	(1,2,4)
50.61	1.8037	13.2	(2,0,4)
50.79	1.7978	4.3	(1,3,1)
51.98	1.7592	1.6	(1,0,6)

Get direct link

Energy Properties

Formation Energy/atom

0.43303

eV/atom

Energy/atom

-2.32221

eV/atom

Energy above Hull

0.4799

eV/atom

Uncorrected Energy

-2.3222

eV/atom

Volume/atom

19.70

Å³

c/a Ratio

2.4465

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

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

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaacfwws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017252

Reference Citation

The crystal structure and related material properties of Mg6GaC were obtained from the Materials Project database (MP-ID: mp-1017252, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg6GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65934300
_cell_length_b   5.93325100
_cell_length_c   11.39898900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaC
_chemical_formula_sum   'Mg12 Ga2 C2'
_cell_volume   315.12563811
_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
  Mg  Mg0  1  0.00000000  0.27337100  0.10422500  1.0
  Mg  Mg1  1  0.00000000  0.72662900  0.10422500  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33611300  1.0
  Mg  Mg3  1  0.50000000  0.74671100  0.42402800  1.0
  Mg  Mg4  1  0.50000000  0.25328900  0.42402800  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16988800  1.0
  Mg  Mg6  1  0.00000000  0.77337100  0.60422500  1.0
  Mg  Mg7  1  0.00000000  0.22662900  0.60422500  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83611300  1.0
  Mg  Mg9  1  0.50000000  0.24671100  0.92402800  1.0
  Mg  Mg10  1  0.50000000  0.75328900  0.92402800  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66988800  1.0
  Ga  Ga12  1  0.00000000  0.50000000  0.36880600  1.0
  Ga  Ga13  1  0.00000000  0.00000000  0.86880600  1.0
  C  C14  1  0.50000000  0.50000000  0.06868600  1.0
  C  C15  1  0.50000000  0.00000000  0.56868600  1.0

Get direct link