Ti2Sn3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-637255 · Space group: Cmce (#64)
Basic Information
Formula
Ti2Sn3
MP-ID
mp-637255
Elements
2
Sites
20
Density
7.1519
g/cm³
Volume
419.66
ų
Cell a
5.9667
Å
Cell b
7.0298
Å
Cell c
10.4429
Å
α Angle
90.00
°
β Angle
106.65
°
γ Angle
90.00
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.84 | 10.0050 | 3.5 | (0,0,1) |
| 17.73 | 5.0025 | 5.5 | (0,0,2) |
| 20.01 | 4.4366 | 1.6 | (1,1,-1) |
| 20.01 | 4.4365 | 1.6 | (1,-1,-1) |
| 20.02 | 4.4352 | 1.6 | (1,1,0) |
| 20.02 | 4.4351 | 1.6 | (1,-1,0) |
| 21.81 | 4.0758 | 3.7 | (0,1,-2) |
| 21.81 | 4.0758 | 3.8 | (0,1,2) |
| 23.67 | 3.7594 | 1.5 | (1,1,-2) |
| 23.67 | 3.7594 | 1.5 | (1,-1,-2) |
| 23.68 | 3.7570 | 1.6 | (1,1,1) |
| 23.68 | 3.7569 | 1.6 | (1,-1,1) |
| 26.89 | 3.3162 | 43.8 | (0,2,-1) |
| 26.89 | 3.3162 | 43.9 | (0,2,1) |
| 29.65 | 3.0131 | 12.8 | (0,1,-3) |
| 29.65 | 3.0131 | 12.8 | (0,1,3) |
| 29.72 | 3.0058 | 27.2 | (1,1,-3) |
| 29.72 | 3.0058 | 27.1 | (1,-1,-3) |
| 29.74 | 3.0037 | 26.6 | (1,1,2) |
| 29.74 | 3.0037 | 26.7 | (1,-1,2) |
| 29.84 | 2.9946 | 2.7 | (1,2,-1) |
| 29.84 | 2.9946 | 2.7 | (1,-2,-1) |
| 29.84 | 2.9942 | 2.6 | (1,2,0) |
| 29.84 | 2.9942 | 2.6 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-0.30027
eV/atom
Energy/atom
-20.32308
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.3231
eV/atom
Volume/atom
20.98
ų
c/a Ratio
1.7502
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
87.487
GPa
GVRH
48.891
GPa
Young's Modulus E
123.641
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.789
Vickers Hardness Est.
6.853
GPa
Ductility
Brittle
Anisotropy
0.115
Lame λ
54.893
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.832
Family
Binary Alloy
Matrix Element
Sn · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1150
Homogeneous Poisson ν
0.2640
Debye Temperature
313.8
K
Sound Velocity
2,907.7
m/s
Homogeneity
0.2640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-637255
Reference Citation
The crystal structure and related material properties of Ti2Sn3 were obtained from the Materials Project database (MP-ID: mp-637255, 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_Ti2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96672611
_cell_length_b 7.02979359
_cell_length_c 10.44292380
_cell_angle_alpha 90.00057530
_cell_angle_beta 106.65232566
_cell_angle_gamma 89.99891443
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn3
_chemical_formula_sum 'Ti8 Sn12'
_cell_volume 419.65661049
_cell_formula_units_Z 4
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 0.08141453 0.45303873 0.16112003 1.0
Ti Ti1 1 0.58669627 0.25019768 0.67350806 1.0
Ti Ti2 1 0.91418730 0.75032819 0.32626380 1.0
Ti Ti3 1 0.41415887 0.75043092 0.32624015 1.0
Ti Ti4 1 0.58133885 0.04775986 0.16111945 1.0
Ti Ti5 1 0.08670856 0.25048054 0.67349067 1.0
Ti Ti6 1 0.91979861 0.54774479 0.83865343 1.0
Ti Ti7 1 0.41985549 0.95300490 0.83863573 1.0
Sn Sn8 1 0.22495802 0.42898986 0.44854374 1.0
Sn Sn9 1 0.87871470 0.92672236 0.75716763 1.0
Sn Sn10 1 0.72488017 0.07174497 0.44853260 1.0
Sn Sn11 1 0.27574827 0.92893922 0.55121663 1.0
Sn Sn12 1 0.77154925 0.75071936 0.04058090 1.0
Sn Sn13 1 0.12250262 0.07401924 0.24261030 1.0
Sn Sn14 1 0.37864512 0.57396459 0.75717731 1.0
Sn Sn15 1 0.72999842 0.25053616 0.95924764 1.0
Sn Sn16 1 0.77570567 0.57168541 0.55120201 1.0
Sn Sn17 1 0.27152230 0.75007329 0.04052586 1.0
Sn Sn18 1 0.22997334 0.25014674 0.95920824 1.0
Sn Sn19 1 0.62252064 0.42681518 0.24252082 1.0
