Mg6CrSiO8
High-Entropy Materials HEAMP-ID: mp-1030893 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CrSiO8
MP-ID
mp-1030893
Elements
4
Sites
16
Density
3.5808
g/cm³
Volume
164.12
ų
Cell a
8.9258
Å
Cell b
4.2880
Å
Cell c
4.2880
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.91 | 8.9258 | 4.9 | (1,0,0) |
| 19.89 | 4.4629 | 3.3 | (2,0,0) |
| 20.71 | 4.2880 | 3.1 | (0,1,0) |
| 23.01 | 3.8651 | 4.7 | (1,1,0) |
| 28.87 | 3.0921 | 2.8 | (2,1,0) |
| 29.46 | 3.0321 | 2.1 | (0,1,1) |
| 30.03 | 2.9753 | 4.8 | (3,0,0) |
| 31.15 | 2.8709 | 3.8 | (1,1,1) |
| 35.80 | 2.5080 | 26.5 | (2,1,1) |
| 36.77 | 2.4445 | 1.6 | (3,1,0) |
| 40.42 | 2.2315 | 54.9 | (4,0,0) |
| 42.15 | 2.1440 | 100.0 | (0,2,0) |
| 47.02 | 1.9326 | 1.1 | (2,2,0) |
| 48.56 | 1.8749 | 1.1 | (1,2,1) |
| 52.62 | 1.7394 | 3.1 | (3,2,0) |
| 59.82 | 1.5460 | 58.5 | (4,2,0) |
| 61.13 | 1.5160 | 28.2 | (0,2,2) |
| 69.60 | 1.3508 | 1.2 | (3,2,2) |
| 70.51 | 1.3356 | 5.3 | (6,1,1) |
| 72.91 | 1.2974 | 9.8 | (2,3,1) |
| 75.87 | 1.2540 | 25.9 | (4,2,2) |
| 87.41 | 1.1157 | 3.8 | (8,0,0) |
| 89.41 | 1.0959 | 1.6 | (7,2,0) |
Energy Properties
Formation Energy/atom
-2.55129
eV/atom
Energy/atom
-6.57909
eV/atom
Energy above Hull
0.3736
eV/atom
Uncorrected Energy
-6.1107
eV/atom
Volume/atom
10.26
ų
c/a Ratio
0.4804
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0007
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.024380
μB/ų
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
1.5669
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.425%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0174
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.463
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1030893
Reference Citation
The crystal structure and related material properties of Mg6CrSiO8 were obtained from the Materials Project database (MP-ID: mp-1030893, 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_Mg6CrSiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92582959
_cell_length_b 4.28798307
_cell_length_c 4.28798307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrSiO8
_chemical_formula_sum 'Mg6 Cr1 Si1 O8'
_cell_volume 164.11743287
_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
Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.26049030 0.00000000 0.50000000 1.0
Mg Mg3 1 0.73950970 0.00000000 0.50000000 1.0
Mg Mg4 1 0.26049030 0.50000000 0.00000000 1.0
Mg Mg5 1 0.73950970 0.50000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Si Si7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.26254635 0.00000000 0.00000000 1.0
O O9 1 0.73745365 0.00000000 0.00000000 1.0
O O10 1 0.26468801 0.50000000 0.50000000 1.0
O O11 1 0.73531199 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
