Mg15Ti
Traditional Materials TRAMP-ID: mp-1023608 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg15Ti
MP-ID
mp-1023608
Elements
2
Sites
16
Density
1.9136
g/cm³
Volume
357.90
ų
Cell a
6.3827
Å
Cell b
6.3827
Å
Cell c
10.1442
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.72 | 10.1442 | 2.7 | (0,0,0,1) |
| 16.03 | 5.5276 | 2.1 | (1,0,-1,0) |
| 18.28 | 4.8538 | 1.6 | (1,0,-1,1) |
| 32.39 | 2.7638 | 24.5 | (2,0,-2,0) |
| 35.39 | 2.5361 | 25.3 | (0,0,0,4) |
| 37.04 | 2.4269 | 100.0 | (2,0,-2,2) |
| 48.73 | 1.8686 | 14.8 | (2,0,-2,4) |
| 57.78 | 1.5957 | 17.1 | (4,-2,-2,0) |
| 64.62 | 1.4423 | 17.8 | (2,0,-2,6) |
| 67.82 | 1.3819 | 1.7 | (4,0,-4,0) |
| 69.61 | 1.3506 | 12.5 | (4,-2,-2,4) |
| 69.61 | 1.3506 | 6.2 | (2,2,-4,4) |
| 70.65 | 1.3333 | 4.5 | (4,-4,0,2) |
| 70.65 | 1.3333 | 9.0 | (4,0,-4,2) |
| 74.89 | 1.2680 | 2.5 | (0,0,0,8) |
| 78.89 | 1.2135 | 1.1 | (4,-4,0,4) |
| 78.89 | 1.2135 | 2.1 | (4,0,-4,4) |
| 83.96 | 1.1525 | 2.7 | (2,0,-2,8) |
Energy Properties
Formation Energy/atom
0.07560
eV/atom
Energy/atom
-1.94643
eV/atom
Energy above Hull
0.0756
eV/atom
Uncorrected Energy
-1.9464
eV/atom
Volume/atom
22.37
ų
c/a Ratio
1.5893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7695
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.938
Element Family
N/A
Solute Fraction
0.063
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.790
Family
Mg-based Alloy
Matrix Element
Mg · 0.938
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023608
Reference Citation
The crystal structure and related material properties of Mg15Ti were obtained from the Materials Project database (MP-ID: mp-1023608, 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_Mg15Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38272475
_cell_length_b 6.38272475
_cell_length_c 10.14419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15Ti
_chemical_formula_sum 'Mg15 Ti1'
_cell_volume 357.89891077
_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
Mg Mg1 1 0.00287400 0.50143700 0.50000000 1.0
Mg Mg2 1 0.00017700 0.50008900 0.00000000 1.0
Mg Mg3 1 0.49856300 0.50143700 0.50000000 1.0
Mg Mg4 1 0.49991100 0.50008900 0.00000000 1.0
Mg Mg5 1 0.49856300 0.99712600 0.50000000 1.0
Mg Mg6 1 0.49991100 0.99982300 0.00000000 1.0
Mg Mg7 1 0.16350000 0.32700100 0.25359000 1.0
Mg Mg8 1 0.16350000 0.32700100 0.74641000 1.0
Mg Mg9 1 0.16350000 0.83650000 0.25359000 1.0
Mg Mg10 1 0.16350000 0.83650000 0.74641000 1.0
Mg Mg11 1 0.67299900 0.83650000 0.25359000 1.0
Mg Mg12 1 0.67299900 0.83650000 0.74641000 1.0
Mg Mg13 1 0.66666700 0.33333300 0.25044300 1.0
Mg Mg14 1 0.66666700 0.33333300 0.74955700 1.0
Ti Ti15 1 0.00000000 0.00000000 0.50000000 1.0
