Mg6TiCoO8
High-Entropy Materials HEAMP-ID: mp-1032337 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6TiCoO8
MP-ID
mp-1032337
Elements
4
Sites
16
Density
4.0244
g/cm³
Volume
157.05
ų
Cell a
8.6691
Å
Cell b
4.2564
Å
Cell c
4.2564
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.20 | 8.6691 | 3.1 | (1,0,0) |
| 20.49 | 4.3345 | 8.4 | (2,0,0) |
| 20.87 | 4.2564 | 15.2 | (0,1,0) |
| 29.41 | 3.0370 | 12.9 | (2,1,0) |
| 29.68 | 3.0097 | 6.2 | (0,1,1) |
| 36.34 | 2.4722 | 35.7 | (2,1,1) |
| 41.67 | 2.1673 | 51.5 | (4,0,0) |
| 42.48 | 2.1282 | 100.0 | (0,2,0) |
| 43.41 | 2.0845 | 2.6 | (3,1,1) |
| 47.05 | 1.9313 | 2.9 | (4,1,0) |
| 47.60 | 1.9103 | 3.1 | (2,2,0) |
| 47.78 | 1.9035 | 2.9 | (0,2,1) |
| 52.00 | 1.7587 | 2.4 | (4,1,1) |
| 52.51 | 1.7429 | 4.4 | (2,2,1) |
| 61.02 | 1.5185 | 56.5 | (4,2,0) |
| 61.63 | 1.5049 | 28.2 | (0,2,2) |
| 65.24 | 1.4302 | 1.9 | (4,2,1) |
| 65.68 | 1.4216 | 1.1 | (2,2,2) |
| 72.58 | 1.3025 | 5.8 | (6,1,1) |
| 73.70 | 1.2854 | 11.9 | (2,3,1) |
| 77.17 | 1.2361 | 25.4 | (4,2,2) |
| 84.11 | 1.1509 | 1.1 | (6,2,1) |
| 84.79 | 1.1434 | 1.0 | (4,3,1) |
Energy Properties
Formation Energy/atom
-2.72345
eV/atom
Energy/atom
-6.74817
eV/atom
Energy above Hull
0.2277
eV/atom
Uncorrected Energy
-6.3023
eV/atom
Volume/atom
9.82
ų
c/a Ratio
0.4910
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5281
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.022460
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
0.1983
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.607%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0241
smaller = more stable mixing
VEC
3.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.927
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-1032337
Reference Citation
The crystal structure and related material properties of Mg6TiCoO8 were obtained from the Materials Project database (MP-ID: mp-1032337, 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_Mg6TiCoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66905881
_cell_length_b 4.25635312
_cell_length_c 4.25635312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiCoO8
_chemical_formula_sum 'Mg6 Ti1 Co1 O8'
_cell_volume 157.05336701
_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 0.23865441 -0.00000000 0.50000000 1.0
Mg Mg3 1 0.76134559 0.00000000 0.50000000 1.0
Mg Mg4 1 0.23865441 0.50000000 -0.00000000 1.0
Mg Mg5 1 0.76134559 0.50000000 0.00000000 1.0
Ti Ti6 1 0.50000000 -0.00000000 0.00000000 1.0
Co Co7 1 -0.00000000 -0.00000000 0.00000000 1.0
O O8 1 0.26380968 -0.00000000 0.00000000 1.0
O O9 1 0.73619032 0.00000000 -0.00000000 1.0
O O10 1 0.25103858 0.50000000 0.50000000 1.0
O O11 1 0.74896142 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
