Mg6GaB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017241 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6GaB

MP-ID

mp-1017241

Elements

Sites

Density

2.4126

g/cm³

Volume

155.80

Å³

Cell a

6.2540

Cell b

6.2540

Cell c

4.0449

α Angle

90.00

β Angle

90.00

γ Angle

100.00

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
14.38	6.1590	28.3	(1,0,0)
18.52	4.7910	21.5	(1,-1,0)
21.97	4.0449	9.9	(0,0,1)
22.11	4.0199	6.3	(1,1,0)
26.36	3.3809	13.2	(1,0,1)
28.89	3.0907	3.0	(1,-1,1)
29.00	3.0795	8.6	(2,0,0)
30.11	2.9683	10.6	(2,-1,0)
31.37	2.8513	13.2	(1,1,1)
34.76	2.5809	14.2	(2,1,0)
36.68	2.4502	100.0	(2,0,1)
37.55	2.3955	18.7	(2,-2,0)
37.59	2.3931	34.9	(2,-1,1)
41.50	2.1757	15.2	(2,1,1)
43.93	2.0612	2.4	(2,-2,1)
44.00	2.0578	3.7	(3,-1,0)
44.81	2.0224	20.1	(0,0,2)
45.11	2.0099	10.1	(2,2,0)
47.31	1.9215	3.3	(1,0,2)
48.86	1.8642	5.4	(3,-2,0)
48.88	1.8632	3.2	(1,-1,2)
49.16	1.8534	7.7	(3,1,0)
49.71	1.8341	6.1	(3,-1,1)
49.81	1.8307	3.2	(3,0,1)

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Energy Properties

Formation Energy/atom

0.19509

eV/atom

Energy/atom

-2.24120

eV/atom

Energy above Hull

0.2645

eV/atom

Uncorrected Energy

-2.2412

eV/atom

Volume/atom

19.48

Å³

c/a Ratio

0.6468

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0105

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.3991

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2724

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.689

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.652

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaebyaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017241

Reference Citation

The crystal structure and related material properties of Mg6GaB were obtained from the Materials Project database (MP-ID: mp-1017241, 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_Mg6GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25404289
_cell_length_b   6.25404289
_cell_length_c   4.04487500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.00402497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaB
_chemical_formula_sum   'Mg6 Ga1 B1'
_cell_volume   155.80195173
_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  0.84131900  0.61490300  0.00000000  1.0
  Mg  Mg1  1  0.38509700  0.15868100  0.00000000  1.0
  Mg  Mg2  1  0.35757800  0.64242200  0.00000000  1.0
  Mg  Mg3  1  0.68791800  0.94981700  0.50000000  1.0
  Mg  Mg4  1  0.05018300  0.31208200  0.50000000  1.0
  Mg  Mg5  1  0.13062600  0.86937400  0.50000000  1.0
  Ga  Ga6  1  0.56355600  0.43644400  0.50000000  1.0
  B  B7  1  0.98372200  0.01627800  0.00000000  1.0

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