CsMg6SiO8

High-Entropy Materials HEA

MP-ID: mp-1031233 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsMg6SiO8

MP-ID

mp-1031233

Elements

Sites

Density

3.6685

g/cm³

Volume

196.82

Å³

Cell a

9.4991

Cell b

4.5995

Cell c

4.5048

α Angle

90.09

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.31	9.4991	73.9	(1,0,0)
18.68	4.7496	51.5	(2,0,0)
19.30	4.5995	31.1	(0,1,0)
19.71	4.5048	29.6	(0,0,1)
21.47	4.1397	22.6	(1,-1,0)
21.47	4.1397	22.6	(1,1,0)
21.84	4.0703	21.9	(1,0,-1)
21.84	4.0703	21.9	(1,0,1)
26.99	3.3041	14.9	(2,-1,0)
26.99	3.3041	14.9	(2,1,0)
27.29	3.2685	14.4	(2,0,-1)
27.29	3.2685	14.4	(2,0,1)
27.70	3.2210	15.0	(0,1,-1)
27.74	3.2157	14.9	(0,1,1)
28.18	3.1664	54.1	(3,0,0)
29.28	3.0504	14.7	(1,-1,1)
29.28	3.0504	14.7	(1,1,-1)
29.32	3.0459	14.6	(1,-1,-1)
29.32	3.0459	14.6	(1,1,1)
33.62	2.6658	24.1	(2,-1,1)
33.62	2.6658	24.1	(2,1,-1)
33.66	2.6628	24.1	(2,-1,-1)
33.66	2.6628	24.1	(2,1,1)
34.39	2.6081	8.8	(3,-1,0)

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Energy Properties

Formation Energy/atom

-2.10864

eV/atom

Energy/atom

-5.58988

eV/atom

Energy above Hull

0.8245

eV/atom

Uncorrected Energy

-5.2464

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

0.4742

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

2.3419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0787

smaller = more stable mixing

VEC

3.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrmv aaacgrox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031233

Reference Citation

The crystal structure and related material properties of CsMg6SiO8 were obtained from the Materials Project database (MP-ID: mp-1031233, 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_CsMg6SiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49910333
_cell_length_b   4.59949268
_cell_length_c   4.50479172
_cell_angle_alpha   90.09378601
_cell_angle_beta   90.00013151
_cell_angle_gamma   90.00029833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg6SiO8
_chemical_formula_sum   'Cs1 Mg6 Si1 O8'
_cell_volume   196.81884463
_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  0.00000943  0.50003998  0.49998278  1.0
  Mg  Mg1  1  0.49999733  -0.00001267  0.00000516  1.0
  Mg  Mg2  1  0.50000135  0.49998949  0.50000338  1.0
  Mg  Mg3  1  0.28246677  -0.00000673  0.50000607  1.0
  Mg  Mg4  1  0.71752801  -0.00000698  0.50000262  1.0
  Mg  Mg5  1  0.28314054  0.49999188  0.00000138  1.0
  Mg  Mg6  1  0.71685564  0.49998952  0.00000400  1.0
  Si  Si7  1  0.00000418  0.99980527  0.00013553  1.0
  O  O8  1  0.27528757  -0.00002334  0.00000132  1.0
  O  O9  1  0.72469671  0.99999118  0.00001391  1.0
  O  O10  1  0.29066786  0.49999302  0.50000047  1.0
  O  O11  1  0.70933699  0.49999335  0.50000512  1.0
  O  O12  1  0.00000761  -0.00011258  0.49976631  1.0
  O  O13  1  0.49999583  -0.00000432  0.50000416  1.0
  O  O14  1  0.00000765  0.50038189  0.00006580  1.0
  O  O15  1  0.49999653  0.49999105  0.00000199  1.0

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