Basic Information
Formula
Ti2AlNi
MP-ID
mp-1018016
Elements
3
Sites
4
Density
5.0984
g/cm³
Volume
59.08
ų
Cell a
4.3718
Å
Cell b
4.3718
Å
Cell c
4.3718
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.94 | 3.5696 | 5.5 | (1,1,1) |
| 28.88 | 3.0913 | 5.7 | (1,1,0) |
| 41.30 | 2.1859 | 100.0 | (2,1,1) |
| 48.86 | 1.8642 | 2.5 | (2,2,1) |
| 51.18 | 1.7848 | 1.4 | (2,2,2) |
| 59.84 | 1.5457 | 15.3 | (2,2,0) |
| 67.78 | 1.3825 | 1.6 | (3,2,1) |
| 75.30 | 1.2620 | 29.5 | (3,3,2) |
| 89.72 | 1.0930 | 9.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.26444
eV/atom
Energy/atom
-6.59362
eV/atom
Energy above Hull
0.1867
eV/atom
Uncorrected Energy
-6.5936
eV/atom
Volume/atom
14.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9968
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.050720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.594
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018016
Reference Citation
The crystal structure and related material properties of Ti2AlNi were obtained from the Materials Project database (MP-ID: mp-1018016, 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_Ti2AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37182202
_cell_length_b 4.37182202
_cell_length_c 4.37182202
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2AlNi
_chemical_formula_sum 'Ti2 Al1 Ni1'
_cell_volume 59.08434471
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1.0
Al Al2 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
