Mg2TiO
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-675042 · Space group: P-1 (#2)
Basic Information
Formula
Mg2TiO
MP-ID
mp-675042
Elements
3
Sites
32
Density
2.2476
g/cm³
Volume
664.78
ų
Cell a
5.9327
Å
Cell b
6.1223
Å
Cell c
20.9715
Å
α Angle
82.08
°
β Angle
82.37
°
γ Angle
62.11
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 16.44 | 5.3909 | 10.6 | (0,1,0) |
| 16.63 | 5.3304 | 10.6 | (0,1,1) |
| 16.96 | 5.2275 | 9.8 | (1,0,0) |
| 17.13 | 5.1770 | 76.5 | (0,0,4) |
| 17.17 | 5.1651 | 9.5 | (1,0,1) |
| 17.35 | 5.1106 | 31.7 | (0,1,-1) |
| 17.88 | 4.9602 | 8.4 | (0,1,2) |
| 18.15 | 4.8879 | 8.9 | (1,1,2) |
| 18.41 | 4.8204 | 7.5 | (1,0,2) |
| 19.21 | 4.6210 | 7.0 | (0,1,-2) |
| 19.61 | 4.5264 | 6.6 | (1,0,-2) |
| 20.00 | 4.4386 | 53.9 | (0,1,3) |
| 20.50 | 4.3334 | 5.5 | (1,0,3) |
| 21.78 | 4.0813 | 4.7 | (0,1,-3) |
| 22.12 | 4.0190 | 4.5 | (1,0,-3) |
| 22.76 | 3.9063 | 5.0 | (0,1,4) |
| 23.22 | 3.8311 | 4.8 | (1,0,4) |
| 24.85 | 3.5827 | 3.2 | (0,1,-4) |
| 25.14 | 3.5427 | 3.2 | (1,0,-4) |
| 25.97 | 3.4304 | 3.5 | (0,1,5) |
| 26.39 | 3.3772 | 3.6 | (1,0,5) |
| 28.28 | 3.1554 | 51.9 | (0,1,-5) |
| 28.52 | 3.1295 | 15.4 | (1,0,-5) |
| 28.72 | 3.1083 | 5.3 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.86157
eV/atom
Energy/atom
-4.88767
eV/atom
Energy above Hull
0.6745
eV/atom
Uncorrected Energy
-4.7159
eV/atom
Volume/atom
20.77
ų
c/a Ratio
3.5349
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2147
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.1931
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8941
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-675042
Reference Citation
The crystal structure and related material properties of Mg2TiO were obtained from the Materials Project database (MP-ID: mp-675042, 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_Mg2TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93272900
_cell_length_b 6.12230804
_cell_length_c 20.97149433
_cell_angle_alpha 82.08305461
_cell_angle_beta 82.36754106
_cell_angle_gamma 62.10751250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2TiO
_chemical_formula_sum 'Mg16 Ti8 O8'
_cell_volume 664.78010237
_cell_formula_units_Z 8
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 0.62689400 0.62280500 0.12491200 1.0
Mg Mg1 1 0.12174900 0.62545800 0.12643500 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg3 1 0.62283200 0.12939900 0.12342100 1.0
Mg Mg4 1 0.87482300 0.87534800 0.37487000 1.0
Mg Mg5 1 0.37494600 0.87526100 0.37474100 1.0
Mg Mg6 1 0.74930100 0.74991200 0.25017000 1.0
Mg Mg7 1 0.87457700 0.37480600 0.37511000 1.0
Mg Mg8 1 0.12517700 0.12465200 0.62513000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.62505400 0.12473900 0.62525900 1.0
Mg Mg11 1 0.12542300 0.62519400 0.62489000 1.0
Mg Mg12 1 0.37310600 0.37719500 0.87508800 1.0
Mg Mg13 1 0.87825100 0.37454200 0.87356500 1.0
Mg Mg14 1 0.25069900 0.25008800 0.74983000 1.0
Mg Mg15 1 0.37716800 0.87060100 0.87657900 1.0
Ti Ti16 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti17 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti18 1 0.75020000 0.24954900 0.25126900 1.0
Ti Ti19 1 0.24996500 0.24911300 0.25025600 1.0
Ti Ti20 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti21 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti22 1 0.24980000 0.75045100 0.74873100 1.0
Ti Ti23 1 0.75003500 0.75088700 0.74974400 1.0
O O24 1 0.15541400 0.16457000 0.03256700 1.0
O O25 1 0.09075200 0.09125500 0.21616900 1.0
O O26 1 0.40465300 0.41244800 0.28272300 1.0
O O27 1 0.34455800 0.33643200 0.46751900 1.0
O O28 1 0.65544200 0.66356800 0.53248100 1.0
O O29 1 0.90924800 0.90874500 0.78383100 1.0
O O30 1 0.59534700 0.58755200 0.71727700 1.0
O O31 1 0.84458600 0.83543000 0.96743300 1.0
