Mg5Ti
传统材料 TRAMP-ID: mp-1094265 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg5Ti
MP-ID
mp-1094265
Elements
2
Sites
6
Density
2.1952
g/cm³
Volume
128.13
ų
Cell a
3.0961
Å
Cell b
3.0961
Å
Cell c
15.4349
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.73 | 15.4349 | 33.9 | (0,0,0,1) |
| 11.47 | 7.7175 | 8.3 | (0,0,0,2) |
| 17.24 | 5.1450 | 2.8 | (0,0,0,3) |
| 33.42 | 2.6813 | 24.7 | (1,0,-1,0) |
| 33.93 | 2.6417 | 2.6 | (1,0,-1,1) |
| 34.88 | 2.5725 | 27.8 | (0,0,0,6) |
| 35.44 | 2.5328 | 2.1 | (1,0,-1,2) |
| 37.84 | 2.3778 | 100.0 | (1,0,-1,3) |
| 40.99 | 2.2019 | 1.9 | (1,0,-1,4) |
| 44.77 | 2.0243 | 1.4 | (1,0,-1,5) |
| 49.08 | 1.8563 | 15.7 | (1,0,-1,6) |
| 59.74 | 1.5480 | 16.1 | (2,-1,-1,0) |
| 64.50 | 1.4447 | 18.7 | (1,0,-1,9) |
| 70.20 | 1.3406 | 1.7 | (2,0,-2,0) |
| 71.07 | 1.3264 | 18.3 | (2,-1,-1,6) |
| 72.92 | 1.2973 | 12.8 | (2,0,-2,3) |
| 73.65 | 1.2862 | 2.7 | (0,0,0,12) |
| 80.85 | 1.1889 | 2.1 | (2,0,-2,6) |
| 80.85 | 1.1889 | 1.1 | (2,-2,0,6) |
| 83.33 | 1.1597 | 2.9 | (1,0,-1,12) |
Energy Properties
Formation Energy/atom
0.10996
eV/atom
Energy/atom
-2.56468
eV/atom
Energy above Hull
0.1100
eV/atom
Uncorrected Energy
-2.5647
eV/atom
Volume/atom
21.36
ų
c/a Ratio
4.9853
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0072
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.804
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094265
Reference Citation
The crystal structure and related material properties of Mg5Ti were obtained from the Materials Project database (MP-ID: mp-1094265, 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_Mg5Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09608589
_cell_length_b 3.09608589
_cell_length_c 15.43491600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ti
_chemical_formula_sum 'Mg5 Ti1'
_cell_volume 128.13297578
_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 0.83711600 1.0
Mg Mg1 1 0.00000000 0.00000000 0.66704200 1.0
Mg Mg2 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.33295800 1.0
Mg Mg4 1 0.66666700 0.33333300 0.16288400 1.0
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1.0
