Mg6CuSnO8
High-Entropy Materials HEAMP-ID: mp-1032148 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CuSnO8
MP-ID
mp-1032148
Elements
4
Sites
16
Density
4.4187
g/cm³
Volume
171.39
ų
Cell a
8.8586
Å
Cell b
4.3986
Å
Cell c
4.3986
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 |
|---|---|---|---|
| 9.99 | 8.8586 | 9.0 | (1,0,0) |
| 20.05 | 4.4293 | 27.8 | (2,0,0) |
| 20.19 | 4.3986 | 52.3 | (0,1,0) |
| 22.57 | 3.9397 | 10.8 | (1,1,0) |
| 28.60 | 3.1211 | 45.7 | (2,1,0) |
| 28.70 | 3.1103 | 22.7 | (0,1,1) |
| 30.27 | 2.9529 | 4.0 | (3,0,0) |
| 30.46 | 2.9347 | 8.3 | (1,1,1) |
| 35.26 | 2.5454 | 60.1 | (2,1,1) |
| 36.66 | 2.4517 | 3.6 | (3,1,0) |
| 40.74 | 2.2147 | 48.6 | (4,0,0) |
| 41.04 | 2.1993 | 100.0 | (0,2,0) |
| 42.34 | 2.1345 | 1.4 | (1,2,0) |
| 45.88 | 1.9781 | 12.9 | (4,1,0) |
| 46.08 | 1.9698 | 13.3 | (2,2,0) |
| 46.15 | 1.9671 | 12.7 | (0,2,1) |
| 47.34 | 1.9204 | 3.5 | (1,2,1) |
| 50.60 | 1.8041 | 11.3 | (4,1,1) |
| 50.78 | 1.7978 | 19.1 | (2,2,1) |
| 51.83 | 1.7638 | 3.8 | (3,2,0) |
| 55.95 | 1.6434 | 1.1 | (5,1,0) |
| 56.19 | 1.6371 | 2.4 | (3,2,1) |
| 59.21 | 1.5605 | 57.9 | (4,2,0) |
| 59.43 | 1.5552 | 30.1 | (0,2,2) |
Energy Properties
Formation Energy/atom
-2.44395
eV/atom
Energy/atom
-6.03615
eV/atom
Energy above Hull
0.2403
eV/atom
Uncorrected Energy
-5.6927
eV/atom
Volume/atom
10.71
ų
c/a Ratio
0.4965
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
1.6866
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0056
smaller = more stable mixing
VEC
3.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.563
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-1032148
Reference Citation
The crystal structure and related material properties of Mg6CuSnO8 were obtained from the Materials Project database (MP-ID: mp-1032148, 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_Mg6CuSnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85858361
_cell_length_b 4.39862310
_cell_length_c 4.39862310
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuSnO8
_chemical_formula_sum 'Mg6 Cu1 Sn1 O8'
_cell_volume 171.39485851
_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 0.23072150 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.76927850 0.00000000 0.50000000 1.0
Mg Mg4 1 0.23072150 0.50000000 0.00000000 1.0
Mg Mg5 1 0.76927850 0.50000000 -0.00000000 1.0
Cu Cu6 1 -0.00000000 -0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.24883361 0.00000000 -0.00000000 1.0
O O9 1 0.75116639 -0.00000000 0.00000000 1.0
O O10 1 0.25105673 0.50000000 0.50000000 1.0
O O11 1 0.74894327 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
