Mg6TiSnO8
High-Entropy Materials HEAMP-ID: mp-1031456 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6TiSnO8
MP-ID
mp-1031456
Elements
4
Sites
16
Density
4.1199
g/cm³
Volume
177.50
ų
Cell a
8.9628
Å
Cell b
4.4502
Å
Cell c
4.4502
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 |
|---|---|---|---|
| 9.87 | 8.9628 | 25.1 | (1,0,0) |
| 19.81 | 4.4814 | 21.5 | (2,0,0) |
| 19.95 | 4.4502 | 41.4 | (0,1,0) |
| 22.30 | 3.9859 | 21.3 | (1,1,0) |
| 28.26 | 3.1578 | 36.2 | (2,1,0) |
| 28.36 | 3.1468 | 17.7 | (0,1,1) |
| 29.91 | 2.9876 | 5.5 | (3,0,0) |
| 30.10 | 2.9691 | 12.2 | (1,1,1) |
| 34.84 | 2.5753 | 54.4 | (2,1,1) |
| 36.21 | 2.4805 | 9.7 | (3,1,0) |
| 40.25 | 2.2407 | 50.1 | (4,0,0) |
| 40.54 | 2.2251 | 100.0 | (0,2,0) |
| 41.69 | 2.1667 | 4.7 | (3,1,1) |
| 41.83 | 2.1596 | 4.1 | (1,2,0) |
| 45.31 | 2.0013 | 9.5 | (4,1,0) |
| 45.51 | 1.9930 | 10.0 | (2,2,0) |
| 45.58 | 1.9902 | 9.8 | (0,2,1) |
| 46.76 | 1.9429 | 7.2 | (1,2,1) |
| 49.97 | 1.8253 | 7.4 | (4,1,1) |
| 50.15 | 1.8189 | 15.0 | (2,2,1) |
| 51.19 | 1.7846 | 5.2 | (3,2,0) |
| 55.25 | 1.6627 | 1.7 | (5,1,0) |
| 55.48 | 1.6563 | 6.1 | (3,2,1) |
| 58.45 | 1.5789 | 59.8 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.52778
eV/atom
Energy/atom
-6.35725
eV/atom
Energy above Hull
0.4233
eV/atom
Uncorrected Energy
-6.0138
eV/atom
Volume/atom
11.09
ų
c/a Ratio
0.4965
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8124
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010210
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
0.1820
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.876%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0216
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.516
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031456
Reference Citation
The crystal structure and related material properties of Mg6TiSnO8 were obtained from the Materials Project database (MP-ID: mp-1031456, 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_Mg6TiSnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96281658
_cell_length_b 4.45022879
_cell_length_c 4.45022879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiSnO8
_chemical_formula_sum 'Mg6 Ti1 Sn1 O8'
_cell_volume 177.50442616
_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 0.25767279 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.74232721 0.00000000 0.50000000 1.0
Mg Mg4 1 0.25767279 0.50000000 -0.00000000 1.0
Mg Mg5 1 0.74232721 0.50000000 0.00000000 1.0
Ti Ti6 1 0.50000000 0.00000000 -0.00000000 1.0
Sn Sn7 1 -0.00000000 0.00000000 -0.00000000 1.0
O O8 1 0.26692595 0.00000000 0.00000000 1.0
O O9 1 0.73307405 -0.00000000 -0.00000000 1.0
O O10 1 0.25048915 0.50000000 0.50000000 1.0
O O11 1 0.74951085 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
