CsMg6Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021483 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Sn

MP-ID

mp-1021483

Elements

Sites

Density

2.8691

g/cm³

Volume

460.06

Å³

Cell a

5.1635

Cell b

7.8980

Cell c

11.2810

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
13.69	6.4700	7.9	(0,1,1)
15.71	5.6405	32.7	(0,0,2)
17.17	5.1635	41.7	(1,0,0)
22.02	4.0358	9.7	(1,1,1)
22.52	3.9490	27.4	(0,2,0)
23.36	3.8087	28.5	(1,0,2)
26.25	3.3952	24.4	(0,1,3)
27.57	3.2350	25.0	(0,2,2)
28.45	3.1368	24.5	(1,2,0)
31.54	2.8369	48.3	(1,1,3)
31.73	2.8203	11.9	(0,0,4)
32.67	2.7414	100.0	(1,2,2)
34.75	2.5818	31.1	(2,0,0)
35.00	2.5638	6.6	(0,3,1)
36.30	2.4751	8.4	(1,0,4)
37.51	2.3979	1.4	(2,1,1)
38.34	2.3475	7.5	(2,0,2)
39.23	2.2963	5.4	(1,3,1)
39.26	2.2951	1.9	(0,2,4)
41.63	2.1694	12.3	(0,1,5)
41.80	2.1609	11.0	(2,2,0)
41.89	2.1567	7.4	(0,3,3)
43.13	2.0972	1.9	(1,2,4)
44.06	2.0551	12.2	(2,1,3)

Get direct link

Energy Properties

Formation Energy/atom

0.21165

eV/atom

Energy/atom

-1.62589

eV/atom

Energy above Hull

0.2870

eV/atom

Uncorrected Energy

-1.6259

eV/atom

Volume/atom

28.75

Å³

c/a Ratio

2.1848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

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 · 0.750

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

0.597

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021483

Reference Citation

The crystal structure and related material properties of CsMg6Sn were obtained from the Materials Project database (MP-ID: mp-1021483, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CsMg6Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16352700
_cell_length_b   7.89801000
_cell_length_c   11.28101200
_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   460.05758227
_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  0.88777800  1.0
  Cs  Cs1  1  0.50000000  0.00000000  0.38777800  1.0
  Mg  Mg2  1  0.50000000  0.20350900  0.10951200  1.0
  Mg  Mg3  1  0.50000000  0.79649100  0.10951200  1.0
  Mg  Mg4  1  0.00000000  0.19533600  0.90186200  1.0
  Mg  Mg5  1  0.00000000  0.80466400  0.90186200  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.13545800  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.65390700  1.0
  Mg  Mg8  1  0.50000000  0.70350900  0.60951200  1.0
  Mg  Mg9  1  0.50000000  0.29649100  0.60951200  1.0
  Mg  Mg10  1  0.00000000  0.69533600  0.40186200  1.0
  Mg  Mg11  1  0.00000000  0.30466400  0.40186200  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.63545800  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.15390700  1.0
  Sn  Sn14  1  0.50000000  0.50000000  0.30011400  1.0
  Sn  Sn15  1  0.50000000  0.00000000  0.80011400  1.0

Get direct link