CsMg6Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016372 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Sb

MP-ID

mp-1016372

Elements

Sites

Density

2.6304

g/cm³

Volume

252.83

Å³

Cell a

9.3231

Cell b

9.3231

Cell c

4.2637

α Angle

90.00

β Angle

90.00

γ Angle

136.98

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
10.20	8.6738	21.8	(1,-1,0)
13.92	6.3604	100.0	(1,0,0)
20.11	4.4150	2.1	(2,-1,0)
20.48	4.3369	18.1	(2,-2,0)
23.25	3.8264	49.5	(1,-1,1)
25.15	3.5416	28.1	(1,0,1)
26.07	3.4182	18.3	(1,1,0)
28.06	3.1802	23.1	(2,0,0)
28.86	3.0939	50.8	(3,-2,0)
29.12	3.0670	98.3	(2,-1,1)
29.38	3.0405	22.1	(2,-2,1)
30.93	2.8913	20.2	(3,-3,0)
33.38	2.6846	11.6	(3,-1,0)
35.21	2.5492	72.6	(2,0,1)
35.86	2.5041	5.9	(3,-2,1)
38.64	2.3299	12.0	(4,-3,0)
39.67	2.2718	22.1	(3,-1,1)
39.90	2.2594	11.5	(2,1,0)
40.88	2.2075	3.5	(4,-2,0)
41.65	2.1685	1.3	(4,-4,0)
42.40	2.1319	19.3	(0,0,2)
43.73	2.0702	1.3	(1,-1,2)
44.30	2.0445	19.7	(4,-3,1)
44.84	2.0213	10.8	(1,0,2)

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Energy Properties

Formation Energy/atom

0.09830

eV/atom

Energy/atom

-1.75417

eV/atom

Energy above Hull

0.2463

eV/atom

Uncorrected Energy

-1.7302

eV/atom

Volume/atom

31.60

Å³

c/a Ratio

0.4573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.4915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.006%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3186

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadbmci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016372

Reference Citation

The crystal structure and related material properties of CsMg6Sb were obtained from the Materials Project database (MP-ID: mp-1016372, 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_CsMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32306802
_cell_length_b   9.32306802
_cell_length_c   4.26371000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.98289029
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Sb
_chemical_formula_sum   'Cs1 Mg6 Sb1'
_cell_volume   252.82948946
_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  0.71908700  0.28091300  0.50000000  1.0
  Mg  Mg1  1  0.20454600  0.36506700  0.50000000  1.0
  Mg  Mg2  1  0.63493300  0.79545400  0.50000000  1.0
  Mg  Mg3  1  0.13901800  0.86098200  0.50000000  1.0
  Mg  Mg4  1  0.30558800  0.20713400  0.00000000  1.0
  Mg  Mg5  1  0.79286600  0.69441200  0.00000000  1.0
  Mg  Mg6  1  0.30160400  0.69839600  0.00000000  1.0
  Sb  Sb7  1  0.90225600  0.09774400  0.00000000  1.0

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