MgTi
Traditional Materials TRAMP-ID: mp-1094894 · Space group: P-6m2 (#187)
Basic Information
Formula
MgTi
MP-ID
mp-1094894
Elements
2
Sites
2
Density
3.1412
g/cm³
Volume
38.15
ų
Cell a
2.8943
Å
Cell b
2.8943
Å
Cell c
5.2589
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 16.86 | 5.2589 | 28.7 | (0,0,0,1) |
| 34.10 | 2.6295 | 51.2 | (0,0,0,2) |
| 35.82 | 2.5066 | 14.0 | (1,-1,0,0) |
| 35.82 | 2.5066 | 28.0 | (1,0,-1,0) |
| 39.84 | 2.2627 | 50.0 | (1,-1,0,1) |
| 39.84 | 2.2627 | 100.0 | (1,0,-1,1) |
| 50.29 | 1.8143 | 9.7 | (1,-1,0,2) |
| 50.29 | 1.8143 | 19.4 | (1,0,-1,2) |
| 52.18 | 1.7530 | 1.1 | (0,0,0,3) |
| 64.38 | 1.4472 | 14.0 | (2,-1,-1,0) |
| 64.38 | 1.4472 | 7.0 | (1,1,-2,0) |
| 64.91 | 1.4365 | 10.5 | (1,-1,0,3) |
| 64.91 | 1.4365 | 20.9 | (1,0,-1,3) |
| 67.08 | 1.3953 | 1.8 | (2,-1,-1,1) |
| 71.80 | 1.3147 | 4.9 | (0,0,0,4) |
| 74.90 | 1.2678 | 17.2 | (2,-1,-1,2) |
| 74.90 | 1.2678 | 8.6 | (1,1,-2,2) |
| 75.92 | 1.2533 | 1.3 | (2,-2,0,0) |
| 75.92 | 1.2533 | 2.5 | (2,0,-2,0) |
| 78.45 | 1.2192 | 5.8 | (2,-2,0,1) |
| 78.45 | 1.2191 | 11.5 | (2,0,-2,1) |
| 82.93 | 1.1643 | 2.0 | (1,-1,0,4) |
| 82.93 | 1.1643 | 3.9 | (1,0,-1,4) |
| 85.91 | 1.1314 | 1.8 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
0.23024
eV/atom
Energy/atom
-4.53274
eV/atom
Energy above Hull
0.2302
eV/atom
Uncorrected Energy
-4.5327
eV/atom
Volume/atom
19.08
ų
c/a Ratio
1.8170
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.636
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094894
Reference Citation
The crystal structure and related material properties of MgTi were obtained from the Materials Project database (MP-ID: mp-1094894, 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_MgTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89434313
_cell_length_b 2.89434313
_cell_length_c 5.25892100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002575
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi
_chemical_formula_sum 'Mg1 Ti1'
_cell_volume 38.15286865
_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 0.00000000 0.00000000 1.0
Ti Ti1 1 0.66666700 0.33333300 0.50000000 1.0
