Mg6CrSnO8
High-Entropy Materials HEAMP-ID: mp-1031541 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CrSnO8
MP-ID
mp-1031541
Elements
4
Sites
16
Density
4.1657
g/cm³
Volume
177.20
ų
Cell a
8.7667
Å
Cell b
4.4959
Å
Cell c
4.4959
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 |
|---|---|---|---|
| 10.09 | 8.7667 | 16.4 | (1,0,0) |
| 19.75 | 4.4959 | 44.3 | (0,1,0) |
| 20.26 | 4.3834 | 21.6 | (2,0,0) |
| 22.22 | 4.0005 | 16.4 | (1,1,0) |
| 28.07 | 3.1791 | 19.1 | (0,1,1) |
| 28.44 | 3.1385 | 37.5 | (2,1,0) |
| 29.90 | 2.9886 | 10.5 | (1,1,1) |
| 30.59 | 2.9222 | 5.1 | (3,0,0) |
| 34.86 | 2.5735 | 54.4 | (2,1,1) |
| 36.68 | 2.4502 | 7.6 | (3,1,0) |
| 40.11 | 2.2480 | 100.0 | (0,2,0) |
| 41.19 | 2.1917 | 44.5 | (4,0,0) |
| 41.47 | 2.1775 | 3.0 | (1,2,0) |
| 42.00 | 2.1514 | 2.8 | (3,1,1) |
| 45.09 | 2.0106 | 10.6 | (0,2,1) |
| 45.34 | 2.0003 | 10.7 | (2,2,0) |
| 46.07 | 1.9701 | 9.5 | (4,1,0) |
| 46.33 | 1.9597 | 5.8 | (1,2,1) |
| 49.90 | 1.8275 | 15.9 | (2,2,1) |
| 50.58 | 1.8044 | 7.7 | (4,1,1) |
| 51.27 | 1.7818 | 5.1 | (3,2,0) |
| 55.47 | 1.6564 | 5.0 | (3,2,1) |
| 56.32 | 1.6335 | 1.3 | (5,1,0) |
| 58.02 | 1.5895 | 30.2 | (0,2,2) |
Energy Properties
Formation Energy/atom
-2.48562
eV/atom
Energy/atom
-6.42494
eV/atom
Energy above Hull
0.2802
eV/atom
Uncorrected Energy
-5.9565
eV/atom
Volume/atom
11.08
ų
c/a Ratio
0.5128
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.1502
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.023420
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-1031541
Reference Citation
The crystal structure and related material properties of Mg6CrSnO8 were obtained from the Materials Project database (MP-ID: mp-1031541, 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 8.76669838
_cell_length_b 4.49589403
_cell_length_c 4.49589403
_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 177.20182779
_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 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.26199002 0.00000000 0.50000000 1.0
Mg Mg3 1 0.73800998 0.00000000 0.50000000 1.0
Mg Mg4 1 0.26199002 0.50000000 0.00000000 1.0
Mg Mg5 1 0.73800998 0.50000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.26782469 0.00000000 0.00000000 1.0
O O9 1 0.73217531 0.00000000 0.00000000 1.0
O O10 1 0.25044345 0.50000000 0.50000000 1.0
O O11 1 0.74955655 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
