LaMg6Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021163 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Ga

MP-ID

mp-1021163

Elements

Sites

Density

2.9747

g/cm³

Volume

197.87

Å³

Cell a

6.7135

Cell b

6.7135

Cell c

5.0654

α Angle

90.00

β Angle

90.00

γ Angle

119.92

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
15.23	5.8185	84.1	(1,0,-1,0)
15.25	5.8118	20.2	(1,-1,0,0)
17.51	5.0654	6.3	(0,0,0,1)
23.28	3.8205	29.9	(1,0,-1,1)
23.29	3.8186	31.1	(1,-1,0,1)
26.52	3.3606	14.8	(1,1,-2,0)
26.55	3.3567	5.4	(2,-1,-1,0)
30.73	2.9093	17.3	(2,0,-2,0)
30.73	2.9093	17.3	(0,2,-2,0)
30.77	2.9059	9.2	(2,-2,0,0)
31.96	2.8003	2.8	(1,1,-2,1)
31.99	2.7981	35.4	(2,-1,-1,1)
35.44	2.5327	36.3	(0,0,0,2)
35.59	2.5228	100.0	(2,0,-2,1)
35.62	2.5206	60.6	(2,-2,0,1)
38.78	2.3222	17.1	(1,0,-1,2)
38.78	2.3218	4.1	(1,-1,0,2)
41.03	2.1999	4.2	(2,1,-3,0)
41.03	2.1999	4.2	(1,2,-3,0)
41.06	2.1981	3.0	(3,-1,-2,0)
41.08	2.1970	3.2	(3,-2,-1,0)
41.08	2.1970	3.2	(2,-3,1,0)
44.81	2.0226	7.2	(1,1,-2,2)
44.83	2.0218	2.6	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.02000

eV/atom

Energy/atom

-2.23836

eV/atom

Energy above Hull

0.1585

eV/atom

Uncorrected Energy

-2.2384

eV/atom

Volume/atom

24.73

Å³

c/a Ratio

0.7545

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

0.4469

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.399%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1883

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021163

Reference Citation

The crystal structure and related material properties of LaMg6Ga were obtained from the Materials Project database (MP-ID: mp-1021163, 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_LaMg6Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71349294
_cell_length_b   6.71349233
_cell_length_c   5.06538372
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.92415491
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Ga
_chemical_formula_sum   'La1 Mg6 Ga1'
_cell_volume   197.86611416
_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
  La  La0  1  0.17672418  0.32327582  0.25000000  1.0
  Mg  Mg1  1  0.18041269  0.83761513  0.25000000  1.0
  Mg  Mg2  1  0.66238487  0.31958731  0.25000000  1.0
  Mg  Mg3  1  0.66336277  0.83663723  0.25000000  1.0
  Mg  Mg4  1  0.34238161  0.68984973  0.75000000  1.0
  Mg  Mg5  1  0.81015027  0.15761839  0.75000000  1.0
  Mg  Mg6  1  0.83152181  0.66847819  0.75000000  1.0
  Ga  Ga7  1  0.33306180  0.16693820  0.75000000  1.0

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