Mg2Ti
传统材料 TRAMP-ID: mp-1094362 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mg2Ti
MP-ID
mp-1094362
Elements
2
Sites
6
Density
2.6323
g/cm³
Volume
121.72
ų
Cell a
3.0241
Å
Cell b
3.0241
Å
Cell c
15.3696
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.51 | 7.6848 | 41.0 | (0,0,0,2) |
| 23.15 | 3.8424 | 4.8 | (0,0,0,4) |
| 34.24 | 2.6189 | 35.5 | (1,0,-1,0) |
| 34.75 | 2.5817 | 9.0 | (1,0,-1,1) |
| 35.03 | 2.5616 | 44.0 | (0,0,0,6) |
| 36.24 | 2.4789 | 3.3 | (1,0,-1,2) |
| 38.61 | 2.3319 | 50.0 | (1,-1,0,3) |
| 38.61 | 2.3319 | 100.0 | (1,0,-1,3) |
| 41.74 | 2.1641 | 1.3 | (1,0,-1,4) |
| 45.50 | 1.9935 | 6.0 | (1,0,-1,5) |
| 47.32 | 1.9212 | 1.4 | (0,0,0,8) |
| 49.79 | 1.8313 | 22.8 | (1,0,-1,6) |
| 61.31 | 1.5120 | 15.6 | (2,-1,-1,0) |
| 61.31 | 1.5120 | 7.8 | (1,1,-2,0) |
| 62.62 | 1.4836 | 1.4 | (2,-1,-1,2) |
| 65.22 | 1.4305 | 9.4 | (1,-1,0,9) |
| 65.22 | 1.4305 | 18.8 | (1,0,-1,9) |
| 72.13 | 1.3095 | 1.2 | (2,-2,0,0) |
| 72.13 | 1.3095 | 2.3 | (2,0,-2,0) |
| 72.61 | 1.3021 | 17.9 | (2,-1,-1,6) |
| 72.61 | 1.3021 | 9.0 | (1,1,-2,6) |
| 74.01 | 1.2808 | 4.1 | (0,0,0,12) |
| 74.84 | 1.2687 | 6.1 | (2,-2,0,3) |
| 74.84 | 1.2687 | 12.3 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.16654
eV/atom
Energy/atom
-3.55227
eV/atom
Energy above Hull
0.1665
eV/atom
Uncorrected Energy
-3.5523
eV/atom
Volume/atom
20.29
ų
c/a Ratio
5.0824
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8696
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.007140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.757
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094362
Reference Citation
The crystal structure and related material properties of Mg2Ti were obtained from the Materials Project database (MP-ID: mp-1094362, 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_Mg2Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02406242
_cell_length_b 3.02406242
_cell_length_c 15.36956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000920
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ti
_chemical_formula_sum 'Mg4 Ti2'
_cell_volume 121.72327867
_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 0.33333300 0.66666700 0.91359900 1.0
Mg Mg1 1 0.33333300 0.66666700 0.58640100 1.0
Mg Mg2 1 0.66666700 0.33333300 0.41359900 1.0
Mg Mg3 1 0.66666700 0.33333300 0.08640100 1.0
Ti Ti4 1 0.66666700 0.33333300 0.75000000 1.0
Ti Ti5 1 0.33333300 0.66666700 0.25000000 1.0
