CsMg6Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016572 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Ga

MP-ID

mp-1016572

Elements

Sites

Density

2.1078

g/cm³

Volume

274.52

Å³

Cell a

9.3779

Cell b

9.3779

Cell c

4.9421

α Angle

90.00

β Angle

90.00

γ Angle

140.83

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
10.01	8.8354	22.0	(1,-1,0)
14.96	5.9231	51.5	(1,0,0)
17.95	4.9421	38.1	(0,0,1)
20.10	4.4177	5.3	(2,-2,0)
20.59	4.3132	39.0	(1,-1,1)
20.66	4.2984	100.0	(2,-1,0)
23.44	3.7947	37.7	(1,0,1)
27.07	3.2937	30.3	(2,-2,1)
27.50	3.2433	98.2	(2,-1,1)
28.39	3.1434	12.8	(1,1,0)
28.98	3.0807	26.5	(3,-2,0)
30.18	2.9615	21.8	(2,0,0)
30.35	2.9451	36.0	(3,-3,0)
33.79	2.6523	16.2	(1,1,1)
34.30	2.6144	31.9	(3,-2,1)
35.04	2.5612	1.4	(3,-1,0)
35.33	2.5403	72.4	(2,0,1)
35.48	2.5300	4.3	(3,-3,1)
36.36	2.4711	36.8	(0,0,2)
37.80	2.3798	1.9	(1,-1,2)
38.43	2.3426	1.1	(4,-3,0)
39.52	2.2806	9.0	(1,0,2)
39.63	2.2740	22.3	(3,-1,1)
40.85	2.2089	7.2	(4,-4,0)

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Energy Properties

Formation Energy/atom

0.16700

eV/atom

Energy/atom

-1.54786

eV/atom

Energy above Hull

0.2139

eV/atom

Uncorrected Energy

-1.5479

eV/atom

Volume/atom

34.31

Å³

c/a Ratio

0.5270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.0435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2550

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.646

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaefwcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016572

Reference Citation

The crystal structure and related material properties of CsMg6Ga were obtained from the Materials Project database (MP-ID: mp-1016572, 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_CsMg6Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37792485
_cell_length_b   9.37792485
_cell_length_c   4.94214000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.83203139
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Ga
_chemical_formula_sum   'Cs1 Mg6 Ga1'
_cell_volume   274.51614398
_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
  Cs  Cs0  1  0.79181800  0.20818200  0.50000000  1.0
  Mg  Mg1  1  0.30676700  0.17378200  0.50000000  1.0
  Mg  Mg2  1  0.82621800  0.69323300  0.50000000  1.0
  Mg  Mg3  1  0.20382800  0.29682400  0.00000000  1.0
  Mg  Mg4  1  0.70317600  0.79617200  0.00000000  1.0
  Mg  Mg5  1  0.60940500  0.39059500  0.00000000  1.0
  Mg  Mg6  1  0.12086800  0.87913200  0.00000000  1.0
  Ga  Ga7  1  0.43792800  0.56207200  0.50000000  1.0

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