CsMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026600 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14Mo

MP-ID

mp-1026600

Elements

Sites

Density

2.4365

g/cm³

Volume

387.86

Å³

Cell a

6.4537

Cell b

6.4537

Cell c

10.7529

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
15.86	5.5891	71.0	(1,0,-1,0)
16.49	5.3764	24.8	(0,0,0,2)
17.89	4.9592	1.3	(1,0,-1,1)
22.95	3.8747	59.4	(1,0,-1,2)
24.84	3.5843	3.2	(0,0,0,3)
27.64	3.2269	18.8	(2,-1,-1,0)
28.89	3.0907	2.3	(2,-1,-1,1)
29.61	3.0172	4.7	(1,0,-1,3)
32.03	2.7946	45.0	(2,0,-2,0)
32.36	2.7668	7.9	(2,-1,-1,2)
32.36	2.7668	15.9	(1,1,-2,2)
33.12	2.7047	1.3	(2,0,-2,1)
33.33	2.6882	35.5	(0,0,0,4)
36.23	2.4796	100.0	(2,0,-2,2)
36.23	2.4796	50.0	(0,2,-2,2)
37.11	2.4226	15.9	(1,0,-1,4)
40.95	2.2039	1.9	(2,0,-2,3)
42.81	2.1125	7.2	(3,-1,-2,0)
42.81	2.1125	3.6	(1,2,-3,0)
43.83	2.0654	12.2	(2,-1,-1,4)
46.17	1.9662	6.3	(3,-1,-2,2)
46.17	1.9662	12.7	(2,1,-3,2)
46.90	1.9374	30.4	(2,0,-2,4)
48.89	1.8630	3.8	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.31794

eV/atom

Energy/atom

-1.84332

eV/atom

Energy above Hull

0.3179

eV/atom

Uncorrected Energy

-1.8433

eV/atom

Volume/atom

24.24

Å³

c/a Ratio

1.6662

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001830

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

3.5700

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2483

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.087

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)

aaacgkqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026600

Reference Citation

The crystal structure and related material properties of CsMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026600, 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_CsMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45373112
_cell_length_b   6.45373058
_cell_length_c   10.75286297
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Mo
_chemical_formula_sum   'Cs1 Mg14 Mo1'
_cell_volume   387.86128331
_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  0.17565420  0.83782660  0.12500000  1.0
  Mg  Mg2  1  0.15606467  0.82803184  0.62500000  1.0
  Mg  Mg3  1  0.66217340  0.32434580  0.12500000  1.0
  Mg  Mg4  1  0.67196816  0.34393533  0.62500000  1.0
  Mg  Mg5  1  0.66217340  0.83782660  0.12500000  1.0
  Mg  Mg6  1  0.67196816  0.82803184  0.62500000  1.0
  Mg  Mg7  1  0.33175054  0.16824946  0.40761856  1.0
  Mg  Mg8  1  0.33175054  0.16824946  0.84238144  1.0
  Mg  Mg9  1  0.33175054  0.66350207  0.40761856  1.0
  Mg  Mg10  1  0.33175054  0.66350207  0.84238144  1.0
  Mg  Mg11  1  0.83649793  0.16824946  0.40761856  1.0
  Mg  Mg12  1  0.83649793  0.16824946  0.84238144  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36250378  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88749622  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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