CsMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017418 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg6Si

MP-ID

mp-1017418

Elements

Sites

Density

2.0752

g/cm³

Volume

245.52

Å³

Cell a

8.4995

Cell b

8.4995

Cell c

4.2444

α Angle

90.00

β Angle

90.00

γ Angle

126.80

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
11.64	7.5999	18.1	(1,-1,0)
13.01	6.8057	74.9	(1,0,0)
20.93	4.2444	13.9	(0,0,1)
21.06	4.2176	38.3	(2,-1,0)
23.37	3.8057	16.8	(1,1,0)
23.41	3.7999	24.2	(2,-2,0)
24.01	3.7057	49.3	(1,-1,1)
24.72	3.6014	57.5	(1,0,1)
26.19	3.4029	54.4	(2,0,0)
29.87	2.9917	15.4	(2,-1,1)
31.58	2.8335	8.6	(1,1,1)
31.60	2.8311	59.7	(2,-2,1)
31.69	2.8231	21.9	(3,-2,0)
33.32	2.6890	20.1	(3,-1,0)
33.76	2.6550	100.0	(2,0,1)
35.43	2.5333	17.8	(3,-3,0)
35.88	2.5025	12.3	(2,1,0)
38.29	2.3506	9.2	(3,-2,1)
39.68	2.2715	18.4	(3,-1,1)
39.73	2.2686	3.9	(3,0,0)
41.51	2.1753	2.7	(3,-3,1)
41.91	2.1557	5.2	(2,1,1)
42.60	2.1222	21.1	(0,0,2)
42.89	2.1088	14.4	(4,-2,0)

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Energy Properties

Formation Energy/atom

0.29265

eV/atom

Energy/atom

-1.72186

eV/atom

Energy above Hull

0.3334

eV/atom

Uncorrected Energy

-1.7307

eV/atom

Volume/atom

30.69

Å³

c/a Ratio

0.4994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

0.125

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

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxehg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017418

Reference Citation

The crystal structure and related material properties of CsMg6Si were obtained from the Materials Project database (MP-ID: mp-1017418, 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   8.49948018
_cell_length_b   8.49948018
_cell_length_c   4.24441300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.80068597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6Si
_chemical_formula_sum   'Cs1 Mg6 Si1'
_cell_volume   245.51912138
_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  0.31015100  0.68984900  0.50000000  1.0
  Mg  Mg1  1  0.14719200  0.23932600  0.00000000  1.0
  Mg  Mg2  1  0.76067400  0.85280800  0.00000000  1.0
  Mg  Mg3  1  0.65629000  0.34371000  0.00000000  1.0
  Mg  Mg4  1  0.31132000  0.12152400  0.50000000  1.0
  Mg  Mg5  1  0.87847600  0.68868000  0.50000000  1.0
  Mg  Mg6  1  0.82661500  0.17338500  0.50000000  1.0
  Si  Si7  1  0.10928100  0.89071900  0.00000000  1.0

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