Basic Information
Formula
Mg6TiNi
MP-ID
mp-1021904
Elements
3
Sites
16
Density
2.6815
g/cm³
Volume
312.58
ų
Cell a
4.7611
Å
Cell b
6.0252
Å
Cell c
10.8965
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 16.27 | 5.4482 | 20.3 | (0,0,2) |
| 16.81 | 5.2728 | 42.5 | (0,1,1) |
| 18.64 | 4.7611 | 1.1 | (1,0,0) |
| 24.84 | 3.5851 | 5.2 | (1,0,2) |
| 25.20 | 3.5337 | 2.9 | (1,1,1) |
| 28.70 | 3.1107 | 6.7 | (0,1,3) |
| 29.65 | 3.0126 | 5.0 | (0,2,0) |
| 32.88 | 2.7241 | 2.5 | (0,0,4) |
| 34.00 | 2.6364 | 50.2 | (0,2,2) |
| 34.44 | 2.6041 | 8.0 | (1,1,3) |
| 37.79 | 2.3806 | 47.3 | (2,0,0) |
| 38.06 | 2.3645 | 80.5 | (1,0,4) |
| 39.05 | 2.3064 | 100.0 | (1,2,2) |
| 41.39 | 2.1814 | 3.6 | (2,0,2) |
| 41.63 | 2.1697 | 7.9 | (2,1,1) |
| 44.86 | 2.0206 | 1.8 | (0,2,4) |
| 45.95 | 1.9751 | 2.0 | (0,3,1) |
| 48.13 | 1.8905 | 3.0 | (2,1,3) |
| 48.35 | 1.8824 | 8.9 | (1,1,5) |
| 48.75 | 1.8678 | 2.3 | (2,2,0) |
| 48.97 | 1.8600 | 5.7 | (1,2,4) |
| 49.99 | 1.8244 | 1.2 | (1,3,1) |
| 50.94 | 1.7925 | 1.4 | (2,0,4) |
| 51.74 | 1.7669 | 28.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
0.10732
eV/atom
Energy/atom
-2.82499
eV/atom
Energy above Hull
0.2063
eV/atom
Uncorrected Energy
-2.8250
eV/atom
Volume/atom
19.54
ų
c/a Ratio
2.2887
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6814
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.691
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021904
Reference Citation
The crystal structure and related material properties of Mg6TiNi were obtained from the Materials Project database (MP-ID: mp-1021904, 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_Mg6TiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76109500
_cell_length_b 6.02523800
_cell_length_c 10.89647500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiNi
_chemical_formula_sum 'Mg12 Ti2 Ni2'
_cell_volume 312.58424190
_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 0.00000000 0.74105300 0.08406600 1.0
Mg Mg1 1 0.00000000 0.25894700 0.08406600 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32786600 1.0
Mg Mg3 1 0.50000000 0.25768500 0.42210700 1.0
Mg Mg4 1 0.50000000 0.74231500 0.42210700 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16753000 1.0
Mg Mg6 1 0.00000000 0.24105300 0.58406600 1.0
Mg Mg7 1 0.00000000 0.75894700 0.58406600 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82786600 1.0
Mg Mg9 1 0.50000000 0.75768500 0.92210700 1.0
Mg Mg10 1 0.50000000 0.24231500 0.92210700 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66753000 1.0
Ti Ti12 1 0.50000000 0.50000000 0.18978000 1.0
Ti Ti13 1 0.50000000 0.00000000 0.68978000 1.0
Ni Ni14 1 0.00000000 0.50000000 0.30247700 1.0
Ni Ni15 1 0.00000000 0.00000000 0.80247700 1.0
