CsMg14Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026568 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Sb

MP-ID

mp-1026568

Elements

Sites

Density

2.4173

g/cm³

Volume

408.68

Å³

Cell a

6.5134

Cell b

6.5134

Cell c

11.1233

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
15.71	5.6408	73.2	(1,0,-1,0)
15.94	5.5617	25.5	(0,0,0,2)
22.45	3.9604	71.2	(1,0,-1,2)
27.39	3.2567	20.9	(2,-1,-1,0)
31.73	2.8204	44.3	(2,0,-2,0)
31.84	2.8104	27.8	(2,-1,-1,2)
32.19	2.7808	41.8	(0,0,0,4)
35.69	2.5154	100.0	(2,0,-2,2)
35.69	2.5154	50.0	(0,2,-2,2)
36.01	2.4942	19.0	(1,0,-1,4)
42.40	2.1320	9.2	(3,-1,-2,0)
42.40	2.1320	4.6	(1,2,-3,0)
42.76	2.1148	12.8	(2,-1,-1,4)
45.57	1.9908	6.3	(3,-1,-2,2)
45.57	1.9908	12.6	(2,1,-3,2)
45.82	1.9802	31.2	(2,0,-2,4)
48.41	1.8803	2.9	(3,0,-3,0)
48.41	1.8803	1.4	(0,3,-3,0)
49.14	1.8539	1.7	(0,0,0,6)
51.29	1.7812	4.8	(3,0,-3,2)
51.29	1.7812	2.4	(0,3,-3,2)
51.92	1.7612	7.5	(1,0,-1,6)
54.21	1.6920	13.2	(3,-1,-2,4)
56.51	1.6284	24.7	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.16502

eV/atom

Energy/atom

-1.57645

eV/atom

Energy above Hull

0.2390

eV/atom

Uncorrected Energy

-1.5645

eV/atom

Volume/atom

25.54

Å³

c/a Ratio

1.7078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

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

0.5560

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2257

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkpk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026568

Reference Citation

The crystal structure and related material properties of CsMg14Sb were obtained from the Materials Project database (MP-ID: mp-1026568, 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_CsMg14Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51343990
_cell_length_b   6.51343935
_cell_length_c   11.12332739
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Sb
_chemical_formula_sum   'Cs1 Mg14 Sb1'
_cell_volume   408.68257735
_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  0.17110375  0.83555138  0.12500000  1.0
  Mg  Mg2  1  0.16075173  0.83037537  0.62500000  1.0
  Mg  Mg3  1  0.66444862  0.32889625  0.12500000  1.0
  Mg  Mg4  1  0.66962463  0.33924827  0.62500000  1.0
  Mg  Mg5  1  0.66444862  0.83555138  0.12500000  1.0
  Mg  Mg6  1  0.66962463  0.83037537  0.62500000  1.0
  Mg  Mg7  1  0.33740567  0.16259433  0.38931826  1.0
  Mg  Mg8  1  0.33740567  0.16259433  0.86068174  1.0
  Mg  Mg9  1  0.33740567  0.67481234  0.38931826  1.0
  Mg  Mg10  1  0.33740567  0.67481234  0.86068174  1.0
  Mg  Mg11  1  0.82518766  0.16259433  0.38931826  1.0
  Mg  Mg12  1  0.82518766  0.16259433  0.86068174  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36939017  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88060983  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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