Mg6CrSnO8
High-Entropy Materials HEAMP-ID: mp-1031623 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CrSnO8
MP-ID
mp-1031623
Elements
4
Sites
16
Density
4.1559
g/cm³
Volume
177.62
ų
Cell a
9.1365
Å
Cell b
4.4092
Å
Cell c
4.4092
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.68 | 9.1365 | 71.3 | (1,0,0) |
| 19.43 | 4.5682 | 26.8 | (2,0,0) |
| 20.14 | 4.4092 | 12.4 | (0,1,0) |
| 22.39 | 3.9710 | 19.1 | (1,1,0) |
| 28.13 | 3.1725 | 11.6 | (2,1,0) |
| 28.63 | 3.1178 | 19.3 | (0,1,1) |
| 29.33 | 3.0455 | 21.0 | (3,0,0) |
| 30.29 | 2.9507 | 35.3 | (1,1,1) |
| 34.84 | 2.5752 | 57.8 | (2,1,1) |
| 35.84 | 2.5058 | 6.8 | (3,1,0) |
| 39.45 | 2.2841 | 51.0 | (4,0,0) |
| 40.94 | 2.2046 | 100.0 | (0,2,0) |
| 41.45 | 2.1786 | 11.8 | (3,1,1) |
| 42.17 | 2.1431 | 9.5 | (1,2,0) |
| 44.68 | 2.0281 | 3.6 | (4,1,0) |
| 45.70 | 1.9855 | 11.7 | (2,2,0) |
| 46.03 | 1.9718 | 3.4 | (0,2,1) |
| 47.15 | 1.9275 | 6.4 | (1,2,1) |
| 49.47 | 1.8426 | 9.0 | (4,1,1) |
| 50.41 | 1.8104 | 5.5 | (2,2,1) |
| 51.15 | 1.7858 | 16.8 | (3,2,0) |
| 54.35 | 1.6881 | 2.1 | (5,1,0) |
| 55.52 | 1.6552 | 4.4 | (3,2,1) |
| 58.16 | 1.5863 | 58.3 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.50161
eV/atom
Energy/atom
-6.44093
eV/atom
Energy above Hull
0.2642
eV/atom
Uncorrected Energy
-5.9725
eV/atom
Volume/atom
11.10
ų
c/a Ratio
0.4826
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2222
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.023770
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
0.000
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
2.1957
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0155
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.175
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-1031623
Reference Citation
The crystal structure and related material properties of Mg6CrSnO8 were obtained from the Materials Project database (MP-ID: mp-1031623, 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_Mg6CrSnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13645781
_cell_length_b 4.40917239
_cell_length_c 4.40917239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrSnO8
_chemical_formula_sum 'Mg6 Cr1 Sn1 O8'
_cell_volume 177.62005963
_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 0.26928697 0.00000000 0.50000000 1.0
Mg Mg3 1 0.73071303 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.26928697 0.50000000 0.00000000 1.0
Mg Mg5 1 0.73071303 0.50000000 -0.00000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.00000000 0.00000000 -0.00000000 1.0
O O8 1 0.27306075 -0.00000000 0.00000000 1.0
O O9 1 0.72693925 0.00000000 -0.00000000 1.0
O O10 1 0.26975686 0.50000000 0.50000000 1.0
O O11 1 0.73024314 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
