TiNi
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1048 · Space group: P2_1/m (#11)
Basic Information
Formula
TiNi
MP-ID
mp-1048
Elements
2
Sites
4
Density
6.6258
g/cm³
Volume
53.41
ų
Cell a
2.8917
Å
Cell b
3.9670
Å
Cell c
4.8256
Å
α Angle
90.00
°
β Angle
105.23
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
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 |
|---|---|---|---|
| 19.06 | 4.6562 | 27.4 | (0,0,1) |
| 29.58 | 3.0196 | 4.7 | (0,1,1) |
| 32.08 | 2.7901 | 10.8 | (1,0,0) |
| 32.80 | 2.7304 | 11.3 | (1,0,-1) |
| 38.68 | 2.3281 | 61.5 | (0,0,2) |
| 39.49 | 2.2822 | 77.7 | (1,1,0) |
| 40.09 | 2.2491 | 100.0 | (1,1,-1) |
| 41.89 | 2.1566 | 13.1 | (1,0,1) |
| 43.60 | 2.0758 | 9.2 | (1,0,-2) |
| 45.16 | 2.0079 | 67.1 | (0,1,2) |
| 45.74 | 1.9835 | 74.9 | (0,2,0) |
| 48.02 | 1.8947 | 82.1 | (1,1,1) |
| 49.56 | 1.8392 | 64.6 | (1,1,-2) |
| 49.98 | 1.8248 | 4.2 | (0,2,1) |
| 56.96 | 1.6166 | 4.1 | (1,2,0) |
| 57.42 | 1.6047 | 4.4 | (1,2,-1) |
| 57.87 | 1.5935 | 4.9 | (1,0,2) |
| 59.57 | 1.5521 | 3.8 | (0,0,3) |
| 60.13 | 1.5389 | 6.5 | (1,0,-3) |
| 61.41 | 1.5098 | 28.1 | (0,2,2) |
| 63.75 | 1.4599 | 6.6 | (1,2,1) |
| 64.47 | 1.4454 | 4.0 | (0,1,3) |
| 64.50 | 1.4448 | 24.1 | (2,0,-1) |
| 65.00 | 1.4347 | 1.5 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.39586
eV/atom
Energy/atom
-7.23367
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.2337
eV/atom
Volume/atom
13.35
ų
c/a Ratio
1.6688
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
146.751
GPa
GVRH
40.280
GPa
Young's Modulus E
110.711
GPa
Poisson Ratio ν
0.374
Pugh Ratio K/G
3.643
Vickers Hardness Est.
0.829
GPa
Ductility
Brittle
Anisotropy
5.439
Lame λ
119.898
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.834
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.4390
Homogeneous Poisson ν
0.3740
Debye Temperature
348.9
K
Sound Velocity
2,781.3
m/s
Homogeneity
0.3740
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048
Reference Citation
The crystal structure and related material properties of TiNi were obtained from the Materials Project database (MP-ID: mp-1048, 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 2.89168664
_cell_length_b 3.96696035
_cell_length_c 4.82562680
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.22958986
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNi
_chemical_formula_sum 'Ti2 Ni2'
_cell_volume 53.41171910
_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
Ti Ti0 1 0.63045201 0.75000000 0.78292620 1.0
Ti Ti1 1 0.36954799 0.25000000 0.21707380 1.0
Ni Ni2 1 0.92337785 0.75000000 0.32889776 1.0
Ni Ni3 1 0.07662215 0.25000000 0.67110224 1.0
