CsMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026562 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14B

MP-ID

mp-1026562

Elements

Sites

Density

2.0984

g/cm³

Volume

382.99

Å³

Cell a

6.3851

Cell b

6.3851

Cell c

10.8474

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
8.15	10.8474	23.2	(0,0,0,1)
16.03	5.5296	12.0	(1,0,-1,0)
16.03	5.5296	6.0	(0,1,-1,0)
16.34	5.4237	7.1	(0,0,0,2)
18.01	4.9265	41.5	(1,0,-1,1)
22.97	3.8721	13.5	(1,0,-1,2)
24.62	3.6158	11.1	(0,0,0,3)
27.95	3.1925	1.5	(2,-1,-1,0)
27.95	3.1925	2.9	(1,1,-2,0)
29.16	3.0627	18.5	(2,-1,-1,1)
29.52	3.0263	21.8	(1,0,-1,3)
32.38	2.7648	26.4	(2,0,-2,0)
32.54	2.7513	5.2	(2,-1,-1,2)
33.03	2.7119	24.5	(0,0,0,4)
33.45	2.6792	13.7	(2,0,-2,1)
36.48	2.4632	100.0	(2,0,-2,2)
36.92	2.4348	3.7	(1,0,-1,4)
37.58	2.3932	3.5	(2,-1,-1,3)
41.10	2.1963	4.7	(2,0,-2,3)
43.29	2.0900	2.0	(3,-1,-2,0)
43.80	2.0668	1.2	(2,-1,-1,4)
43.80	2.0668	2.3	(1,1,-2,4)
44.13	2.0523	3.1	(3,-1,-2,1)
44.13	2.0523	6.2	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

0.35912

eV/atom

Energy/atom

-5.31745

eV/atom

Energy above Hull

0.3756

eV/atom

Uncorrected Energy

-1.5103

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

1.6989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.063

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

0.5997

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2237

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkpe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026562

Reference Citation

The crystal structure and related material properties of CsMg14B were obtained from the Materials Project database (MP-ID: mp-1026562, 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_CsMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38507369
_cell_length_b   6.38507318
_cell_length_c   10.84740078
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14B
_chemical_formula_sum   'Cs1 Mg14 B1'
_cell_volume   382.99058624
_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  0.17122369  0.83561135  0.12500000  1.0
  Mg  Mg2  1  0.15532984  0.82766442  0.62500000  1.0
  Mg  Mg3  1  0.66438865  0.32877631  0.12500000  1.0
  Mg  Mg4  1  0.67233558  0.34467016  0.62500000  1.0
  Mg  Mg5  1  0.66438865  0.83561135  0.12500000  1.0
  Mg  Mg6  1  0.67233558  0.82766442  0.62500000  1.0
  Mg  Mg7  1  0.32933048  0.17066952  0.40860086  1.0
  Mg  Mg8  1  0.32933048  0.17066952  0.84139914  1.0
  Mg  Mg9  1  0.32933048  0.65866197  0.40860086  1.0
  Mg  Mg10  1  0.32933048  0.65866197  0.84139914  1.0
  Mg  Mg11  1  0.84133803  0.17066952  0.40860086  1.0
  Mg  Mg12  1  0.84133803  0.17066952  0.84139914  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36656246  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88343754  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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