TiNiSn
Elasticity Data ELAMP-ID: mp-924130 · Space group: F-43m (#216)
Basic Information
Formula
TiNiSn
MP-ID
mp-924130
Elements
3
Sites
3
Density
7.2600
g/cm³
Volume
51.52
ų
Cell a
4.1768
Å
Cell b
4.1768
Å
Cell c
4.1768
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
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.13 | 3.4104 | 50.0 | (1,1,1) |
| 26.13 | 3.4103 | 100.0 | (1,0,0) |
| 26.13 | 3.4103 | 50.0 | (0,0,1) |
| 30.26 | 2.9535 | 38.5 | (0,1,1) |
| 30.26 | 2.9534 | 38.5 | (1,1,0) |
| 30.26 | 2.9534 | 38.5 | (1,0,1) |
| 43.33 | 2.0884 | 73.4 | (1,2,1) |
| 43.33 | 2.0884 | 73.4 | (1,1,2) |
| 43.33 | 2.0884 | 73.4 | (2,1,1) |
| 43.33 | 2.0884 | 73.4 | (1,-1,0) |
| 43.33 | 2.0884 | 73.4 | (1,0,-1) |
| 43.33 | 2.0884 | 73.4 | (0,1,-1) |
| 51.30 | 1.7810 | 8.4 | (1,2,2) |
| 51.30 | 1.7810 | 8.4 | (0,2,1) |
| 51.30 | 1.7810 | 8.4 | (2,2,1) |
| 51.30 | 1.7810 | 8.4 | (2,1,2) |
| 51.30 | 1.7810 | 8.4 | (0,1,2) |
| 51.30 | 1.7810 | 8.4 | (1,-1,-1) |
| 51.30 | 1.7810 | 8.4 | (2,0,1) |
| 51.30 | 1.7810 | 16.7 | (2,1,0) |
| 51.30 | 1.7810 | 8.4 | (1,0,2) |
| 51.30 | 1.7810 | 8.4 | (1,-1,1) |
| 51.30 | 1.7810 | 8.4 | (1,1,-1) |
| 53.76 | 1.7052 | 7.9 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.52942
eV/atom
Energy/atom
-6.42449
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.1293
eV/atom
Volume/atom
17.17
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.450
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
123.819
GPa
GVRH
69.076
GPa
Young's Modulus E
174.734
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.793
Vickers Hardness Est.
9.036
GPa
Ductility
Brittle
Anisotropy
0.002
Lame λ
77.768
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0020
Homogeneous Poisson ν
0.2650
Debye Temperature
395.7
K
Sound Velocity
3,430.5
m/s
Homogeneity
0.2650
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-924130
Reference Citation
The crystal structure and related material properties of TiNiSn were obtained from the Materials Project database (MP-ID: mp-924130, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TiNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17680137
_cell_length_b 4.17681176
_cell_length_c 4.17680319
_cell_angle_alpha 59.99953845
_cell_angle_beta 59.99978578
_cell_angle_gamma 59.99981162
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiSn
_chemical_formula_sum 'Ti1 Ni1 Sn1'
_cell_volume 51.52463256
_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 0.99999742 -0.00000158 0.00000131 1.0
Ni Ni1 1 0.25000479 0.25000279 0.25000325 1.0
Sn Sn2 1 0.49999779 0.49999879 0.49999643 1.0
