CsKMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026845 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsKMg14

MP-ID

mp-1026845

Elements

Sites

Density

1.9069

g/cm³

Volume

446.10

Å³

Cell a

6.9656

Cell b

6.9656

Cell c

10.6165

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
8.33	10.6165	19.9	(0,0,0,1)
14.68	6.0324	28.2	(1,0,-1,0)
16.70	5.3083	10.0	(0,0,0,2)
16.90	5.2448	30.5	(1,0,-1,1)
22.31	3.9851	41.3	(1,0,-1,2)
25.17	3.5388	3.0	(0,0,0,3)
25.58	3.4828	12.0	(2,-1,-1,0)
26.94	3.3093	3.6	(2,-1,-1,1)
26.94	3.3093	7.3	(1,1,-2,1)
29.26	3.0524	8.7	(1,0,-1,3)
29.62	3.0162	28.3	(2,0,-2,0)
29.62	3.0162	14.2	(0,2,-2,0)
30.70	2.9120	12.3	(2,-1,-1,2)
30.82	2.9014	7.9	(2,0,-2,1)
33.77	2.6541	34.6	(0,0,0,4)
34.19	2.6224	100.0	(2,0,-2,2)
34.19	2.6224	50.0	(0,2,-2,2)
36.19	2.4823	4.2	(2,-1,-1,3)
37.00	2.4294	5.8	(1,0,-1,4)
39.25	2.2955	3.3	(2,0,-2,3)
39.52	2.2800	11.7	(3,-1,-2,0)
40.46	2.2292	6.8	(3,-1,-2,1)
42.84	2.1110	5.7	(2,-1,-1,4)
43.18	2.0950	1.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.23959

eV/atom

Energy/atom

-5.35397

eV/atom

Energy above Hull

0.2396

eV/atom

Uncorrected Energy

-1.2860

eV/atom

Volume/atom

27.88

Å³

c/a Ratio

1.5241

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.109%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1671

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

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)

aaacglab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026845

Reference Citation

The crystal structure and related material properties of CsKMg14 were obtained from the Materials Project database (MP-ID: mp-1026845, 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_CsKMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96560773
_cell_length_b   6.96560706
_cell_length_c   10.61649980
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsKMg14
_chemical_formula_sum   'Cs1 K1 Mg14'
_cell_volume   446.09767442
_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  0.62500000  1.0
  K  K1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.17181599  0.83590749  0.12500000  1.0
  Mg  Mg3  1  0.17563538  0.83781719  0.62500000  1.0
  Mg  Mg4  1  0.66409251  0.32818401  0.12500000  1.0
  Mg  Mg5  1  0.66218281  0.32436462  0.62500000  1.0
  Mg  Mg6  1  0.66409251  0.83590749  0.12500000  1.0
  Mg  Mg7  1  0.66218281  0.83781719  0.62500000  1.0
  Mg  Mg8  1  0.35050835  0.14949165  0.36853689  1.0
  Mg  Mg9  1  0.35050835  0.14949165  0.88146311  1.0
  Mg  Mg10  1  0.35050835  0.70101769  0.36853689  1.0
  Mg  Mg11  1  0.35050835  0.70101769  0.88146311  1.0
  Mg  Mg12  1  0.79898231  0.14949165  0.36853689  1.0
  Mg  Mg13  1  0.79898231  0.14949165  0.88146311  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37564111  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87435889  1.0

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