CsMg14Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026564 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Ga

MP-ID

mp-1026564

Elements

Sites

Density

2.2609

g/cm³

Volume

398.74

Å³

Cell a

6.5257

Cell b

6.5257

Cell c

10.8122

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.18	10.8122	3.0	(0,0,0,1)
15.68	5.6514	33.6	(1,0,-1,0)
16.40	5.4061	11.6	(0,0,0,2)
17.71	5.0085	6.8	(1,0,-1,1)
22.76	3.9065	32.9	(1,0,-1,2)
24.70	3.6041	2.2	(0,0,0,3)
27.33	3.2628	9.9	(2,-1,-1,0)
28.58	3.1237	1.1	(2,-1,-1,1)
28.58	3.1237	2.1	(1,1,-2,1)
29.39	3.0387	3.6	(1,0,-1,3)
31.66	2.8257	28.3	(2,0,-2,0)
32.04	2.7935	12.7	(2,-1,-1,2)
32.76	2.7339	2.4	(2,0,-2,1)
33.14	2.7031	25.6	(0,0,0,4)
35.86	2.5042	100.0	(2,0,-2,2)
36.86	2.4385	8.0	(1,0,-1,4)
42.31	2.1360	6.7	(3,-1,-2,0)
43.17	2.0955	1.3	(3,-1,-2,1)
43.48	2.0815	6.0	(2,-1,-1,4)
45.67	1.9866	5.7	(3,-1,-2,2)
45.67	1.9866	2.9	(1,2,-3,2)
46.49	1.9533	18.8	(2,0,-2,4)
48.31	1.8838	2.0	(3,0,-3,0)
49.61	1.8375	1.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.19021

eV/atom

Energy/atom

-1.48246

eV/atom

Energy above Hull

0.2137

eV/atom

Uncorrected Energy

-1.4825

eV/atom

Volume/atom

24.92

Å³

c/a Ratio

1.6569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0206

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.2408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.386%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1803

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.680

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026564

Reference Citation

The crystal structure and related material properties of CsMg14Ga were obtained from the Materials Project database (MP-ID: mp-1026564, 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_CsMg14Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52565024
_cell_length_b   6.52564968
_cell_length_c   10.81221918
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Ga
_chemical_formula_sum   'Cs1 Mg14 Ga1'
_cell_volume   398.74294203
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17226392  0.83613146  0.12500000  1.0
  Mg  Mg2  1  0.16093575  0.83046738  0.62500000  1.0
  Mg  Mg3  1  0.66386854  0.32773608  0.12500000  1.0
  Mg  Mg4  1  0.66953262  0.33906425  0.62500000  1.0
  Mg  Mg5  1  0.66386854  0.83613146  0.12500000  1.0
  Mg  Mg6  1  0.66953262  0.83046738  0.62500000  1.0
  Mg  Mg7  1  0.33753887  0.16246113  0.39533268  1.0
  Mg  Mg8  1  0.33753887  0.16246113  0.85466732  1.0
  Mg  Mg9  1  0.33753887  0.67507873  0.39533268  1.0
  Mg  Mg10  1  0.33753887  0.67507873  0.85466732  1.0
  Mg  Mg11  1  0.82492127  0.16246113  0.39533268  1.0
  Mg  Mg12  1  0.82492127  0.16246113  0.85466732  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36978260  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88021740  1.0
  Ga  Ga15  1  0.16666700  0.33333300  0.62500000  1.0

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