MgTi
传统材料 TRAMP-ID: mp-1094341 · Space group: P-6m2 (#187)
Basic Information
Formula
MgTi
MP-ID
mp-1094341
Elements
2
Sites
8
Density
3.0374
g/cm³
Volume
157.82
ų
Cell a
6.1382
Å
Cell b
6.1382
Å
Cell c
4.8368
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 |
|---|---|---|---|
| 16.68 | 5.3159 | 21.4 | (1,0,-1,0) |
| 18.34 | 4.8368 | 3.9 | (0,0,0,1) |
| 33.72 | 2.6579 | 26.1 | (2,0,-2,0) |
| 34.61 | 2.5914 | 3.3 | (2,-1,-1,1) |
| 37.18 | 2.4184 | 26.2 | (0,0,0,2) |
| 38.65 | 2.3294 | 100.0 | (2,0,-2,1) |
| 41.00 | 2.2013 | 3.7 | (1,0,-1,2) |
| 49.10 | 1.8555 | 2.1 | (3,-2,-1,1) |
| 49.10 | 1.8555 | 4.3 | (3,-1,-2,1) |
| 51.06 | 1.7888 | 4.9 | (2,-2,0,2) |
| 51.06 | 1.7888 | 9.8 | (2,0,-2,2) |
| 51.58 | 1.7720 | 1.8 | (3,0,-3,0) |
| 55.21 | 1.6638 | 1.6 | (3,0,-3,1) |
| 60.31 | 1.5346 | 9.7 | (4,-2,-2,0) |
| 60.31 | 1.5346 | 4.9 | (2,2,-4,0) |
| 65.28 | 1.4293 | 1.1 | (3,0,-3,2) |
| 68.01 | 1.3785 | 5.5 | (2,-2,0,3) |
| 68.01 | 1.3785 | 11.0 | (2,0,-2,3) |
| 70.91 | 1.3290 | 1.3 | (4,0,-4,0) |
| 73.02 | 1.2957 | 10.5 | (4,-2,-2,2) |
| 73.02 | 1.2957 | 5.2 | (2,2,-4,2) |
| 73.97 | 1.2815 | 3.6 | (4,-4,0,1) |
| 73.97 | 1.2815 | 7.3 | (4,0,-4,1) |
| 75.62 | 1.2575 | 1.5 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
0.20316
eV/atom
Energy/atom
-4.55982
eV/atom
Energy above Hull
0.2032
eV/atom
Uncorrected Energy
-4.5598
eV/atom
Volume/atom
19.73
ų
c/a Ratio
0.7880
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.7165
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.654
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094341
Reference Citation
The crystal structure and related material properties of MgTi were obtained from the Materials Project database (MP-ID: mp-1094341, 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 6.13823077
_cell_length_b 6.13823077
_cell_length_c 4.83678100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000827
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi
_chemical_formula_sum 'Mg4 Ti4'
_cell_volume 157.82414411
_cell_formula_units_Z 4
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 0.01241600 0.50620800 0.00000000 1.0
Mg Mg1 1 0.49379200 0.50620800 0.00000000 1.0
Mg Mg2 1 0.49379200 0.98758400 0.00000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.50000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.70261600 0.85130800 0.50000000 1.0
Ti Ti6 1 0.14869200 0.29738400 0.50000000 1.0
Ti Ti7 1 0.14869200 0.85130800 0.50000000 1.0
