MgTi5
Traditional Materials TRAMP-ID: mp-1094322 · Space group: P-6m2 (#187)
Basic Information
Formula
MgTi5
MP-ID
mp-1094322
Elements
2
Sites
6
Density
4.0315
g/cm³
Volume
108.59
ų
Cell a
2.9588
Å
Cell b
2.9588
Å
Cell c
14.3234
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.17 | 14.3234 | 27.2 | (0,0,0,1) |
| 12.36 | 7.1617 | 6.6 | (0,0,0,2) |
| 35.02 | 2.5624 | 17.1 | (1,0,-1,0) |
| 35.02 | 2.5624 | 8.6 | (1,-1,0,0) |
| 35.59 | 2.5223 | 1.2 | (1,0,-1,1) |
| 37.68 | 2.3872 | 24.7 | (0,0,0,6) |
| 39.93 | 2.2578 | 100.0 | (1,0,-1,3) |
| 43.43 | 2.0838 | 3.5 | (1,0,-1,4) |
| 44.27 | 2.0462 | 1.6 | (0,0,0,7) |
| 47.61 | 1.9098 | 1.5 | (1,0,-1,5) |
| 52.38 | 1.7467 | 13.2 | (1,0,-1,6) |
| 57.65 | 1.5989 | 1.2 | (1,0,-1,7) |
| 62.81 | 1.4794 | 5.2 | (1,1,-2,0) |
| 62.81 | 1.4794 | 10.5 | (2,-1,-1,0) |
| 69.53 | 1.3519 | 13.9 | (1,0,-1,9) |
| 73.99 | 1.2812 | 2.4 | (2,0,-2,0) |
| 75.62 | 1.2575 | 15.8 | (2,-1,-1,6) |
| 76.14 | 1.2503 | 2.2 | (1,0,-1,10) |
| 77.07 | 1.2374 | 12.0 | (2,0,-2,3) |
| 80.04 | 1.1989 | 1.4 | (2,-1,-1,7) |
| 80.46 | 1.1936 | 1.7 | (0,0,0,12) |
| 86.14 | 1.1289 | 2.8 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
0.06665
eV/atom
Energy/atom
-6.78467
eV/atom
Energy above Hull
0.0667
eV/atom
Uncorrected Energy
-6.7847
eV/atom
Volume/atom
18.10
ų
c/a Ratio
4.8410
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0085
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.833
Family
Ti-based Alloy
Matrix Element
Ti · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094322
Reference Citation
The crystal structure and related material properties of MgTi5 were obtained from the Materials Project database (MP-ID: mp-1094322, 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_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999614
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi5
_chemical_formula_sum 'Mg1 Ti5'
_cell_volume 108.59052536
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.33333300 0.66666700 0.82059800 1.0
Ti Ti2 1 0.00000000 0.00000000 0.66374800 1.0
Ti Ti3 1 0.33333300 0.66666700 0.50000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.33625200 1.0
Ti Ti5 1 0.33333300 0.66666700 0.17940200 1.0
