CsMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021157 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Si

MP-ID

mp-1021157

Elements

Sites

Density

1.8646

g/cm³

Volume

273.25

Å³

Cell a

9.6442

Cell b

9.6442

Cell c

4.8342

α Angle

90.00

β Angle

90.00

γ Angle

142.57

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
9.68	9.1344	9.1	(1,-1,0)
15.12	5.8610	99.3	(1,0,0)
18.35	4.8342	29.0	(0,0,1)
19.44	4.5672	26.1	(2,-2,0)
20.46	4.3404	100.0	(2,-1,0)
20.79	4.2727	60.3	(1,-1,1)
23.86	3.7293	70.2	(1,0,1)
26.86	3.3199	76.0	(2,-2,1)
27.62	3.2296	91.0	(2,-1,1)
28.37	3.1463	32.7	(3,-2,0)
28.86	3.0941	9.6	(1,1,0)
29.33	3.0448	40.0	(3,-3,0)
30.50	2.9305	40.1	(2,0,0)
34.00	2.6369	40.6	(3,-2,1)
34.41	2.6060	11.8	(1,1,1)
35.03	2.5616	10.0	(3,-1,0)
35.83	2.5060	93.7	(2,0,1)
37.20	2.4171	41.0	(0,0,2)
37.40	2.4047	8.6	(4,-3,0)
39.46	2.2836	9.1	(4,-4,0)
39.83	2.2635	22.5	(3,-1,1)
40.36	2.2345	17.2	(1,0,2)
41.62	2.1702	20.8	(4,-2,0)
41.96	2.1530	12.2	(4,-3,1)

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Energy Properties

Formation Energy/atom

0.20531

eV/atom

Energy/atom

-1.80921

eV/atom

Energy above Hull

0.2460

eV/atom

Uncorrected Energy

-1.8181

eV/atom

Volume/atom

34.16

Å³

c/a Ratio

0.5013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.125

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

0.7672

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.630%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2779

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.625

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadeenb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021157

Reference Citation

The crystal structure and related material properties of CsMg6Si were obtained from the Materials Project database (MP-ID: mp-1021157, 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_CsMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64418284
_cell_length_b   9.64418284
_cell_length_c   4.83415600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.57491458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Si
_chemical_formula_sum   'Cs1 Mg6 Si1'
_cell_volume   273.24840133
_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  0.29616600  0.70383400  0.50000000  1.0
  Mg  Mg1  1  0.31560900  0.18869500  0.50000000  1.0
  Mg  Mg2  1  0.81130500  0.68439100  0.50000000  1.0
  Mg  Mg3  1  0.19929800  0.29180200  0.00000000  1.0
  Mg  Mg4  1  0.70819800  0.80070200  0.00000000  1.0
  Mg  Mg5  1  0.61402800  0.38597200  0.00000000  1.0
  Mg  Mg6  1  0.11526600  0.88473400  0.00000000  1.0
  Si  Si7  1  0.94100200  0.05899800  0.50000000  1.0

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