CsMg6Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017097 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Mo

MP-ID

mp-1017097

Elements

Sites

Density

3.0025

g/cm³

Volume

207.22

Å³

Cell a

7.2738

Cell b

7.2738

Cell c

3.9165

α Angle

90.00

β Angle

90.00

γ Angle

90.20

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
17.21	5.1526	34.9	(1,-1,0)
17.27	5.1342	34.4	(1,1,0)
22.70	3.9165	16.2	(0,0,1)
24.48	3.6369	33.8	(2,0,0)
25.84	3.4484	6.3	(1,0,1)
27.38	3.2576	2.2	(2,-1,0)
27.46	3.2483	2.1	(2,1,0)
28.63	3.1180	16.1	(1,-1,1)
28.67	3.1139	16.1	(1,1,1)
33.63	2.6651	100.0	(2,0,1)
34.82	2.5763	20.5	(2,-2,0)
34.95	2.5671	20.5	(2,2,0)
37.08	2.4246	3.9	(3,0,0)
39.12	2.3026	5.6	(3,-1,0)
39.21	2.2977	5.6	(3,1,0)
41.98	2.1524	9.3	(2,-2,1)
42.09	2.1470	9.1	(2,2,1)
43.92	2.0615	1.0	(3,0,1)
45.71	1.9850	13.2	(3,-1,1)
45.78	1.9818	12.9	(3,1,1)
46.37	1.9583	11.1	(0,0,2)
49.81	1.8305	4.3	(1,-1,2)
49.84	1.8297	4.2	(1,1,2)
50.17	1.8184	11.3	(4,0,0)

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Energy Properties

Formation Energy/atom

0.46328

eV/atom

Energy/atom

-2.22878

eV/atom

Energy above Hull

0.4633

eV/atom

Uncorrected Energy

-2.2288

eV/atom

Volume/atom

25.90

Å³

c/a Ratio

0.5384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5644

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002720

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

3.5829

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3499

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.864

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)

aaadeddn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017097

Reference Citation

The crystal structure and related material properties of CsMg6Mo were obtained from the Materials Project database (MP-ID: mp-1017097, 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_CsMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27382604
_cell_length_b   7.27382604
_cell_length_c   3.91651400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.20487091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Mo
_chemical_formula_sum   'Cs1 Mg6 Mo1'
_cell_volume   207.21573371
_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  0.87252700  0.12747300  0.50000000  1.0
  Mg  Mg1  1  0.37374400  0.11839800  0.50000000  1.0
  Mg  Mg2  1  0.88160200  0.62625600  0.50000000  1.0
  Mg  Mg3  1  0.17730500  0.42422200  0.00000000  1.0
  Mg  Mg4  1  0.57577800  0.82269500  0.00000000  1.0
  Mg  Mg5  1  0.57162800  0.42837200  0.00000000  1.0
  Mg  Mg6  1  0.17546300  0.82453700  0.00000000  1.0
  Mo  Mo7  1  0.37195900  0.62804100  0.50000000  1.0

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