CsMg6W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016429 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6W

MP-ID

mp-1016429

Elements

Sites

Density

3.7673

g/cm³

Volume

407.79

Å³

Cell a

4.1979

Cell b

9.8170

Cell c

9.8953

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
12.70	6.9692	16.4	(0,1,1)
17.93	4.9476	41.0	(0,0,2)
18.07	4.9085	40.4	(0,2,0)
21.16	4.1979	26.1	(1,0,0)
25.56	3.4846	37.9	(0,2,2)
27.87	3.2010	25.0	(1,0,2)
27.97	3.1903	24.8	(1,2,0)
33.42	2.6812	100.0	(1,2,2)
35.81	2.5075	2.4	(1,1,3)
35.96	2.4973	2.4	(1,3,1)
36.32	2.4738	18.7	(0,0,4)
36.62	2.4542	18.1	(0,4,0)
40.85	2.2091	8.1	(0,2,4)
41.05	2.1986	8.0	(0,4,2)
42.41	2.1313	10.9	(1,0,4)
42.68	2.1187	10.7	(1,4,0)
43.10	2.0989	13.3	(2,0,0)
44.58	2.0326	4.0	(1,3,3)
45.11	2.0098	1.5	(2,1,1)
46.45	1.9549	16.0	(1,2,4)
46.63	1.9477	15.9	(1,4,2)
46.83	1.9400	1.4	(0,1,5)
47.03	1.9323	6.9	(2,0,2)
47.09	1.9299	6.9	(2,2,0)

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Energy Properties

Formation Energy/atom

0.54421

eV/atom

Energy/atom

-12.14230

eV/atom

Energy above Hull

0.5442

eV/atom

Uncorrected Energy

-2.3877

eV/atom

Volume/atom

25.49

Å³

c/a Ratio

2.3572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

3.3404

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4089

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016429

Reference Citation

The crystal structure and related material properties of CsMg6W were obtained from the Materials Project database (MP-ID: mp-1016429, 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_CsMg6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19786000
_cell_length_b   9.81696500
_cell_length_c   9.89527200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6W
_chemical_formula_sum   'Cs2 Mg12 W2'
_cell_volume   407.78658044
_cell_formula_units_Z   2
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  0.50000000  0.37670400  0.50000000  1.0
  Cs  Cs1  1  0.50000000  0.87670400  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.11992900  0.25561400  1.0
  Mg  Mg3  1  0.50000000  0.11992900  0.74438600  1.0
  Mg  Mg4  1  0.00000000  0.87488800  0.29717900  1.0
  Mg  Mg5  1  0.00000000  0.87488800  0.70282100  1.0
  Mg  Mg6  1  0.00000000  0.07890700  0.50000000  1.0
  Mg  Mg7  1  0.00000000  0.67460500  0.50000000  1.0
  Mg  Mg8  1  0.50000000  0.61992900  0.75561400  1.0
  Mg  Mg9  1  0.50000000  0.61992900  0.24438600  1.0
  Mg  Mg10  1  0.00000000  0.37488800  0.79717900  1.0
  Mg  Mg11  1  0.00000000  0.37488800  0.20282100  1.0
  Mg  Mg12  1  0.00000000  0.57890700  0.00000000  1.0
  Mg  Mg13  1  0.00000000  0.17460500  0.00000000  1.0
  W  W14  1  0.50000000  0.88015200  0.50000000  1.0
  W  W15  1  0.50000000  0.38015200  0.00000000  1.0

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