MgTi2
传统材料 TRAMP-ID: mp-1094371 · Space group: P-62m (#189)
Basic Information
Formula
MgTi2
MP-ID
mp-1094371
Elements
2
Sites
6
Density
3.5565
g/cm³
Volume
112.09
ų
Cell a
5.1439
Å
Cell b
5.1439
Å
Cell c
4.8918
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 18.13 | 4.8918 | 9.0 | (0,0,0,1) |
| 19.93 | 4.4547 | 10.8 | (1,0,-1,0) |
| 27.07 | 3.2937 | 1.6 | (1,0,-1,1) |
| 34.88 | 2.5719 | 26.2 | (2,-1,-1,0) |
| 34.88 | 2.5719 | 13.1 | (1,1,-2,0) |
| 36.74 | 2.4459 | 41.8 | (0,0,0,2) |
| 39.59 | 2.2765 | 100.0 | (2,-1,-1,1) |
| 39.59 | 2.2765 | 50.0 | (1,1,-2,1) |
| 42.15 | 2.1440 | 2.6 | (1,0,-1,2) |
| 44.70 | 2.0271 | 3.3 | (2,0,-2,1) |
| 51.57 | 1.7724 | 15.5 | (2,-1,-1,2) |
| 51.57 | 1.7724 | 7.8 | (1,1,-2,2) |
| 57.92 | 1.5921 | 1.7 | (3,-1,-2,1) |
| 62.55 | 1.4849 | 7.4 | (3,-3,0,0) |
| 62.55 | 1.4849 | 14.8 | (3,0,-3,0) |
| 68.08 | 1.3772 | 17.4 | (2,-1,-1,3) |
| 68.08 | 1.3772 | 8.7 | (1,1,-2,3) |
| 73.67 | 1.2860 | 2.3 | (4,-2,-2,0) |
| 73.67 | 1.2860 | 1.1 | (2,2,-4,0) |
| 74.80 | 1.2693 | 8.3 | (3,-3,0,2) |
| 74.80 | 1.2693 | 16.6 | (3,0,-3,2) |
| 76.61 | 1.2437 | 11.5 | (4,-2,-2,1) |
| 76.61 | 1.2437 | 5.8 | (2,2,-4,1) |
| 78.16 | 1.2230 | 3.8 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.23291
eV/atom
Energy/atom
-5.57424
eV/atom
Energy above Hull
0.2329
eV/atom
Uncorrected Energy
-5.5742
eV/atom
Volume/atom
18.68
ų
c/a Ratio
0.9510
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2607
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.011250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Ti-based Alloy
Matrix Element
Ti · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094371
Reference Citation
The crystal structure and related material properties of MgTi2 were obtained from the Materials Project database (MP-ID: mp-1094371, 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_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14388691
_cell_length_b 5.14388691
_cell_length_c 4.89178700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001169
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2
_chemical_formula_sum 'Mg2 Ti4'
_cell_volume 112.09363241
_cell_formula_units_Z 2
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 0.66666700 0.33333300 0.00000000 1.0
Mg Mg1 1 0.33333300 0.66666700 0.00000000 1.0
Ti Ti2 1 0.00000000 0.31612700 0.50000000 1.0
Ti Ti3 1 0.68387300 0.68387300 0.50000000 1.0
Ti Ti4 1 0.31612700 0.00000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1.0
