TiNi
传统材料 TRAMP-ID: mp-998945 · Space group: P4/mmm (#123)
Basic Information
Formula
TiNi
MP-ID
mp-998945
Elements
2
Sites
2
Density
6.6012
g/cm³
Volume
26.81
ų
Cell a
2.7358
Å
Cell b
2.7358
Å
Cell c
3.5814
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.86 | 3.5814 | 2.3 | (0,0,1) |
| 32.73 | 2.7358 | 2.5 | (1,0,0) |
| 41.54 | 2.1741 | 100.0 | (1,0,1) |
| 46.97 | 1.9345 | 34.1 | (1,1,0) |
| 51.00 | 1.7907 | 13.1 | (0,0,2) |
| 53.86 | 1.7021 | 1.3 | (1,1,1) |
| 68.61 | 1.3679 | 9.9 | (2,0,0) |
| 71.84 | 1.3141 | 17.1 | (1,1,2) |
| 83.50 | 1.1578 | 22.1 | (2,1,1) |
| 89.59 | 1.0942 | 9.4 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.32921
eV/atom
Energy/atom
-7.16703
eV/atom
Energy above Hull
0.0666
eV/atom
Uncorrected Energy
-7.1670
eV/atom
Volume/atom
13.40
ų
c/a Ratio
1.3091
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1469
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.005480
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
A
Score
0.790
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998945
Reference Citation
The crystal structure and related material properties of TiNi were obtained from the Materials Project database (MP-ID: mp-998945, 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_TiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73580300
_cell_length_b 2.73580300
_cell_length_c 3.58141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNi
_chemical_formula_sum 'Ti1 Ni1'
_cell_volume 26.80548595
_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 0.50000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
