Mg6TiNbO8
High-Entropy Materials HEAMP-ID: mp-1031408 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6TiNbO8
MP-ID
mp-1031408
Elements
4
Sites
16
Density
4.2197
g/cm³
Volume
163.15
ų
Cell a
8.6818
Å
Cell b
4.3350
Å
Cell c
4.3350
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 |
|---|---|---|---|
| 10.19 | 8.6818 | 15.8 | (1,0,0) |
| 20.46 | 4.3409 | 15.7 | (2,0,0) |
| 20.49 | 4.3350 | 31.0 | (0,1,0) |
| 22.93 | 3.8784 | 11.3 | (1,1,0) |
| 29.11 | 3.0674 | 25.6 | (2,1,0) |
| 29.13 | 3.0653 | 12.7 | (0,1,1) |
| 30.90 | 2.8939 | 2.1 | (3,0,0) |
| 30.94 | 2.8905 | 5.5 | (1,1,1) |
| 35.86 | 2.5040 | 46.7 | (2,1,1) |
| 37.36 | 2.4069 | 4.5 | (3,1,0) |
| 41.61 | 2.1705 | 50.0 | (4,0,0) |
| 41.67 | 2.1675 | 100.0 | (0,2,0) |
| 42.98 | 2.1043 | 2.9 | (3,1,1) |
| 43.01 | 2.1030 | 2.2 | (1,2,0) |
| 46.81 | 1.9408 | 6.3 | (4,1,0) |
| 46.85 | 1.9392 | 6.5 | (2,2,0) |
| 46.86 | 1.9387 | 6.4 | (0,2,1) |
| 48.09 | 1.8921 | 3.3 | (1,2,1) |
| 51.60 | 1.7714 | 4.7 | (4,1,1) |
| 51.64 | 1.7702 | 9.6 | (2,2,1) |
| 52.77 | 1.7349 | 1.8 | (3,2,0) |
| 57.19 | 1.6107 | 2.7 | (3,2,1) |
| 60.35 | 1.5337 | 57.9 | (4,2,0) |
| 60.40 | 1.5327 | 29.0 | (0,2,2) |
Energy Properties
Formation Energy/atom
-2.62056
eV/atom
Energy/atom
-6.83076
eV/atom
Energy above Hull
0.3306
eV/atom
Uncorrected Energy
-6.4873
eV/atom
Volume/atom
10.20
ų
c/a Ratio
0.4993
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0317
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000190
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
0.2450
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.768%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0356
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.006
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-1031408
Reference Citation
The crystal structure and related material properties of Mg6TiNbO8 were obtained from the Materials Project database (MP-ID: mp-1031408, 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_Mg6TiNbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68178366
_cell_length_b 4.33503886
_cell_length_c 4.33503886
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiNbO8
_chemical_formula_sum 'Mg6 Ti1 Nb1 O8'
_cell_volume 163.15295699
_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 0.24895033 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75104967 0.00000000 0.50000000 1.0
Mg Mg4 1 0.24895033 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75104967 0.50000000 -0.00000000 1.0
Ti Ti6 1 0.00000000 0.00000000 -0.00000000 1.0
Nb Nb7 1 0.50000000 0.00000000 -0.00000000 1.0
O O8 1 0.23986602 -0.00000000 -0.00000000 1.0
O O9 1 0.76013398 0.00000000 0.00000000 1.0
O O10 1 0.24960768 0.50000000 0.50000000 1.0
O O11 1 0.75039232 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
