MgTi3
传统材料 TRAMP-ID: mp-1094865 · Space group: P-6m2 (#187)
Basic Information
Formula
MgTi3
MP-ID
mp-1094865
Elements
2
Sites
4
Density
3.7833
g/cm³
Volume
73.70
ų
Cell a
2.9582
Å
Cell b
2.9582
Å
Cell c
9.7243
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 |
|---|---|---|---|
| 9.09 | 9.7243 | 49.9 | (0,0,0,1) |
| 18.25 | 4.8621 | 3.8 | (0,0,0,2) |
| 35.03 | 2.5619 | 39.1 | (1,0,-1,0) |
| 36.26 | 2.4774 | 2.2 | (1,0,-1,1) |
| 36.26 | 2.4774 | 1.1 | (1,-1,0,1) |
| 36.98 | 2.4311 | 38.1 | (0,0,0,4) |
| 39.77 | 2.2665 | 100.0 | (1,0,-1,2) |
| 39.77 | 2.2665 | 50.0 | (1,-1,0,2) |
| 45.11 | 2.0099 | 9.8 | (1,0,-1,3) |
| 46.71 | 1.9449 | 3.6 | (0,0,0,5) |
| 51.85 | 1.7635 | 13.4 | (1,0,-1,4) |
| 51.85 | 1.7635 | 6.7 | (1,-1,0,4) |
| 59.69 | 1.5491 | 2.4 | (1,0,-1,5) |
| 59.69 | 1.5491 | 1.2 | (1,-1,0,5) |
| 62.83 | 1.4791 | 23.4 | (2,-1,-1,0) |
| 68.51 | 1.3697 | 20.7 | (1,0,-1,6) |
| 74.00 | 1.2810 | 2.4 | (2,0,-2,0) |
| 74.00 | 1.2810 | 1.2 | (2,-2,0,0) |
| 75.19 | 1.2636 | 7.9 | (1,1,-2,4) |
| 75.19 | 1.2636 | 15.7 | (2,-1,-1,4) |
| 76.98 | 1.2387 | 12.0 | (2,0,-2,2) |
| 76.98 | 1.2387 | 6.0 | (2,-2,0,2) |
| 78.29 | 1.2212 | 4.9 | (1,0,-1,7) |
| 78.72 | 1.2155 | 2.4 | (0,0,0,8) |
Energy Properties
Formation Energy/atom
0.09579
eV/atom
Energy/atom
-6.23345
eV/atom
Energy above Hull
0.0958
eV/atom
Uncorrected Energy
-6.2334
eV/atom
Volume/atom
18.42
ų
c/a Ratio
3.2872
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.823
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094865
Reference Citation
The crystal structure and related material properties of MgTi3 were obtained from the Materials Project database (MP-ID: mp-1094865, 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_MgTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95822165
_cell_length_b 2.95822165
_cell_length_c 9.72426000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999221
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg1 Ti3'
_cell_volume 73.69680341
_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 0.66666700 0.33333300 0.50000000 1.0
Ti Ti1 1 0.66666700 0.33333300 0.00000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.76734600 1.0
Ti Ti3 1 0.00000000 0.00000000 0.23265400 1.0
