CsMg14W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026593 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CsMg14W

MP-ID

mp-1026593

Elements

Sites

Density

2.8321

g/cm³

Volume

385.22

Å³

Cell a

6.4587

Cell b

6.4587

Cell c

10.6632

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
8.29	10.6632	12.4	(0,0,0,1)
15.84	5.5934	100.0	(1,0,-1,0)
16.63	5.3316	32.9	(0,0,0,2)
17.91	4.9533	7.2	(1,0,-1,1)
23.05	3.8593	84.6	(1,0,-1,2)
27.62	3.2294	27.1	(2,-1,-1,0)
29.78	2.9999	1.7	(1,0,-1,3)
32.00	2.7967	30.0	(2,0,-2,0)
32.00	2.7967	15.0	(0,2,-2,0)
32.41	2.7622	34.8	(2,-1,-1,2)
33.62	2.6658	31.4	(0,0,0,4)
36.27	2.4767	90.2	(2,0,-2,2)
36.27	2.4767	45.1	(0,2,-2,2)
37.37	2.4065	23.2	(1,0,-1,4)
37.63	2.3902	2.9	(2,-1,-1,3)
41.07	2.1979	3.7	(2,0,-2,3)
42.38	2.1326	1.2	(0,0,0,5)
42.77	2.1141	16.4	(3,-1,-2,0)
43.65	2.0738	1.3	(2,1,-3,1)
44.05	2.0558	17.2	(2,-1,-1,4)
45.52	1.9927	1.8	(1,0,-1,5)
46.19	1.9653	27.8	(3,-1,-2,2)
47.10	1.9296	20.8	(2,0,-2,4)
47.10	1.9296	10.4	(0,2,-2,4)

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Energy Properties

Formation Energy/atom

0.33246

eV/atom

Energy/atom

-8.09545

eV/atom

Energy above Hull

0.3325

eV/atom

Uncorrected Energy

-1.9336

eV/atom

Volume/atom

24.08

Å³

c/a Ratio

1.6510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.000

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

3.2006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2910

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.273

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)

aaacgkqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026593

Reference Citation

The crystal structure and related material properties of CsMg14W were obtained from the Materials Project database (MP-ID: mp-1026593, 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_CsMg14W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45874453
_cell_length_b   6.45874400
_cell_length_c   10.66315161
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14W
_chemical_formula_sum   'Cs1 Mg14 W1'
_cell_volume   385.22315335
_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  0.17706944  0.83853422  0.12500000  1.0
  Mg  Mg2  1  0.15602051  0.82800975  0.62500000  1.0
  Mg  Mg3  1  0.66146578  0.32293056  0.12500000  1.0
  Mg  Mg4  1  0.67199025  0.34397949  0.62500000  1.0
  Mg  Mg5  1  0.66146578  0.83853422  0.12500000  1.0
  Mg  Mg6  1  0.67199025  0.82800975  0.62500000  1.0
  Mg  Mg7  1  0.33224894  0.16775106  0.40711963  1.0
  Mg  Mg8  1  0.33224894  0.16775106  0.84288037  1.0
  Mg  Mg9  1  0.33224894  0.66449888  0.40711963  1.0
  Mg  Mg10  1  0.33224894  0.66449888  0.84288037  1.0
  Mg  Mg11  1  0.83550112  0.16775106  0.40711963  1.0
  Mg  Mg12  1  0.83550112  0.16775106  0.84288037  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36655008  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88344992  1.0
  W  W15  1  0.16666700  0.33333300  0.62500000  1.0

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