Mg6NiSnO8
High-Entropy Materials HEAMP-ID: mp-1031822 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6NiSnO8
MP-ID
mp-1031822
Elements
4
Sites
16
Density
4.4246
g/cm³
Volume
169.35
ų
Cell a
8.7750
Å
Cell b
4.3930
Å
Cell c
4.3930
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 |
|---|---|---|---|
| 10.08 | 8.7750 | 93.3 | (1,0,0) |
| 20.21 | 4.3930 | 8.3 | (0,1,0) |
| 20.24 | 4.3875 | 25.9 | (2,0,0) |
| 22.64 | 3.9283 | 12.1 | (1,1,0) |
| 28.74 | 3.1063 | 21.8 | (0,1,1) |
| 28.76 | 3.1044 | 7.4 | (2,1,0) |
| 30.53 | 2.9283 | 37.6 | (1,1,1) |
| 30.56 | 2.9250 | 14.7 | (3,0,0) |
| 35.41 | 2.5353 | 60.4 | (2,1,1) |
| 36.92 | 2.4347 | 4.5 | (3,1,0) |
| 41.09 | 2.1965 | 100.0 | (0,2,0) |
| 41.15 | 2.1937 | 48.5 | (4,0,0) |
| 42.42 | 2.1308 | 13.1 | (1,2,0) |
| 42.45 | 2.1295 | 14.9 | (3,1,1) |
| 46.21 | 1.9646 | 2.2 | (0,2,1) |
| 46.22 | 1.9641 | 12.4 | (2,2,0) |
| 46.26 | 1.9626 | 2.1 | (4,1,0) |
| 47.42 | 1.9172 | 4.0 | (1,2,1) |
| 50.93 | 1.7931 | 3.6 | (2,2,1) |
| 50.96 | 1.7919 | 9.0 | (4,1,1) |
| 52.07 | 1.7564 | 12.9 | (3,2,0) |
| 56.42 | 1.6309 | 3.0 | (3,2,1) |
| 56.46 | 1.6298 | 1.1 | (5,1,0) |
| 59.52 | 1.5532 | 30.1 | (0,2,2) |
Energy Properties
Formation Energy/atom
-2.43168
eV/atom
Energy/atom
-6.12895
eV/atom
Energy above Hull
0.2525
eV/atom
Uncorrected Energy
-5.6266
eV/atom
Volume/atom
10.58
ų
c/a Ratio
0.5006
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3333
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.007870
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
1.2379
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.712%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0053
smaller = more stable mixing
VEC
3.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.656
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-1031822
Reference Citation
The crystal structure and related material properties of Mg6NiSnO8 were obtained from the Materials Project database (MP-ID: mp-1031822, 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_Mg6NiSnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77497169
_cell_length_b 4.39302695
_cell_length_c 4.39302695
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NiSnO8
_chemical_formula_sum 'Mg6 Ni1 Sn1 O8'
_cell_volume 169.34542140
_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 0.25911516 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.74088484 0.00000000 0.50000000 1.0
Mg Mg4 1 0.25911516 0.50000000 -0.00000000 1.0
Mg Mg5 1 0.74088484 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 -0.00000000 1.0
Sn Sn7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.25969846 0.00000000 -0.00000000 1.0
O O9 1 0.74030154 -0.00000000 0.00000000 1.0
O O10 1 0.26625883 0.50000000 0.50000000 1.0
O O11 1 0.73374117 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
