CsMg6Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016475 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Ga

MP-ID

mp-1016475

Elements

Sites

Density

2.4889

g/cm³

Volume

232.49

Å³

Cell a

7.2310

Cell b

7.2310

Cell c

4.8001

α Angle

90.00

β Angle

90.00

γ Angle

112.13

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
13.22	6.6982	45.2	(1,0,0)
14.77	5.9994	3.1	(1,-1,0)
18.48	4.8001	3.3	(0,0,1)
22.02	4.0366	22.6	(1,1,0)
22.79	3.9017	45.4	(1,0,1)
23.74	3.7481	26.6	(1,-1,1)
24.84	3.5839	17.2	(2,-1,0)
26.62	3.3491	7.6	(2,0,0)
28.90	3.0894	1.5	(1,1,1)
29.78	2.9997	26.6	(2,-2,0)
31.14	2.8718	24.7	(2,-1,1)
32.60	2.7466	100.0	(2,0,1)
34.15	2.6259	11.8	(2,1,0)
35.28	2.5438	9.4	(2,-2,1)
37.35	2.4077	10.0	(3,-1,0)
37.47	2.4000	22.4	(0,0,2)
39.10	2.3037	6.8	(2,1,1)
39.16	2.3003	7.3	(3,-2,0)
39.90	2.2594	6.3	(1,0,2)
40.40	2.2327	6.5	(3,0,0)
43.63	2.0744	10.1	(3,-2,1)
43.89	2.0629	7.2	(1,1,2)
44.77	2.0244	7.1	(3,0,1)
44.91	2.0183	7.0	(2,2,0)

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Energy Properties

Formation Energy/atom

0.25880

eV/atom

Energy/atom

-1.45606

eV/atom

Energy above Hull

0.3057

eV/atom

Uncorrected Energy

-1.4561

eV/atom

Volume/atom

29.06

Å³

c/a Ratio

0.6638

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

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

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadbxol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016475

Reference Citation

The crystal structure and related material properties of CsMg6Ga were obtained from the Materials Project database (MP-ID: mp-1016475, 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   7.23097236
_cell_length_b   7.23097236
_cell_length_c   4.80006600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.13164275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Ga
_chemical_formula_sum   'Cs1 Mg6 Ga1'
_cell_volume   232.48877388
_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  0.87127500  0.12872500  0.00000000  1.0
  Mg  Mg1  1  0.80261300  0.59855900  0.00000000  1.0
  Mg  Mg2  1  0.40144100  0.19738700  0.00000000  1.0
  Mg  Mg3  1  0.30559500  0.69440500  0.00000000  1.0
  Mg  Mg4  1  0.59768100  0.76049000  0.50000000  1.0
  Mg  Mg5  1  0.23951000  0.40231900  0.50000000  1.0
  Mg  Mg6  1  0.14785200  0.85214800  0.50000000  1.0
  Ga  Ga7  1  0.63403300  0.36596700  0.50000000  1.0

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