CsMg6Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021404 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Sn

MP-ID

mp-1021404

Elements

Sites

Density

2.7727

g/cm³

Volume

476.05

Å³

Cell a

4.9818

Cell b

7.4213

Cell c

12.8761

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
13.75	6.4380	4.1	(0,0,2)
13.77	6.4298	79.0	(0,1,1)
22.57	3.9400	42.1	(1,0,2)
22.58	3.9381	37.6	(1,1,1)
23.95	3.7154	3.4	(0,1,3)
23.98	3.7107	20.0	(0,2,0)
27.71	3.2190	19.0	(0,0,4)
27.75	3.2149	17.3	(0,2,2)
30.00	2.9783	34.8	(1,1,3)
33.13	2.7037	34.2	(1,0,4)
33.16	2.7013	100.0	(1,2,2)
36.06	2.4909	26.2	(2,0,0)
36.95	2.4329	16.1	(0,1,5)
36.97	2.4316	10.4	(0,2,4)
37.00	2.4293	9.1	(0,3,1)
38.77	2.3227	13.1	(2,1,1)
41.32	2.1852	7.4	(1,2,4)
41.35	2.1836	3.3	(1,3,1)
42.11	2.1460	3.9	(0,0,6)
42.16	2.1433	1.9	(0,3,3)
43.75	2.0690	1.3	(2,1,3)
43.77	2.0681	8.2	(2,2,0)
46.05	1.9709	3.6	(1,0,6)
46.08	1.9700	9.4	(2,0,4)

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Energy Properties

Formation Energy/atom

0.24045

eV/atom

Energy/atom

-1.59709

eV/atom

Energy above Hull

0.3158

eV/atom

Uncorrected Energy

-1.5971

eV/atom

Volume/atom

29.75

Å³

c/a Ratio

2.5846

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 · 0.750

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

0.8084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2939

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

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)

aaacgdif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021404

Reference Citation

The crystal structure and related material properties of CsMg6Sn were obtained from the Materials Project database (MP-ID: mp-1021404, 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_CsMg6Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98179600
_cell_length_b   7.42131500
_cell_length_c   12.87605700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Sn
_chemical_formula_sum   'Cs2 Mg12 Sn2'
_cell_volume   476.04685014
_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  0.50000000  0.16894900  1.0
  Cs  Cs1  1  0.50000000  0.00000000  0.66894900  1.0
  Mg  Mg2  1  0.00000000  0.80106300  0.06800200  1.0
  Mg  Mg3  1  0.00000000  0.19893700  0.06800200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32941100  1.0
  Mg  Mg5  1  0.50000000  0.25922100  0.41804200  1.0
  Mg  Mg6  1  0.50000000  0.74077900  0.41804200  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16502000  1.0
  Mg  Mg8  1  0.00000000  0.30106300  0.56800200  1.0
  Mg  Mg9  1  0.00000000  0.69893700  0.56800200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82941100  1.0
  Mg  Mg11  1  0.50000000  0.75922100  0.91804200  1.0
  Mg  Mg12  1  0.50000000  0.24077900  0.91804200  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66502000  1.0
  Sn  Sn14  1  0.00000000  0.50000000  0.36453100  1.0
  Sn  Sn15  1  0.00000000  0.00000000  0.86453100  1.0

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