Basic Information
Formula
Ti2Sn
MP-ID
mp-30875
Elements
2
Sites
6
Density
6.5269
g/cm³
Volume
109.11
ų
Cell a
4.7354
Å
Cell b
4.7354
Å
Cell c
5.6189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 21.67 | 4.1009 | 8.2 | (0,1,-1,0) |
| 21.67 | 4.1009 | 8.2 | (1,0,-1,0) |
| 21.67 | 4.1009 | 8.2 | (1,-1,0,0) |
| 26.92 | 3.3125 | 60.1 | (1,0,-1,1) |
| 26.92 | 3.3125 | 30.1 | (1,-1,0,1) |
| 31.85 | 2.8094 | 36.6 | (0,0,0,2) |
| 38.00 | 2.3677 | 71.9 | (1,1,-2,0) |
| 38.00 | 2.3677 | 71.9 | (1,-2,1,0) |
| 38.00 | 2.3677 | 71.9 | (2,-1,-1,0) |
| 38.86 | 2.3177 | 50.0 | (0,1,-1,2) |
| 38.86 | 2.3177 | 100.0 | (1,0,-1,2) |
| 44.17 | 2.0505 | 1.5 | (0,2,-2,0) |
| 44.17 | 2.0505 | 1.5 | (2,0,-2,0) |
| 44.17 | 2.0505 | 1.5 | (2,-2,0,0) |
| 47.18 | 1.9262 | 7.5 | (0,2,-2,1) |
| 47.18 | 1.9262 | 7.5 | (2,0,-2,1) |
| 47.18 | 1.9262 | 7.5 | (2,-2,0,1) |
| 50.40 | 1.8105 | 20.8 | (1,1,-2,2) |
| 50.40 | 1.8105 | 20.8 | (1,-2,1,2) |
| 50.40 | 1.8105 | 20.8 | (2,-1,-1,2) |
| 53.81 | 1.7037 | 5.3 | (0,1,-1,3) |
| 53.81 | 1.7037 | 10.5 | (1,0,-1,3) |
| 55.48 | 1.6563 | 17.0 | (0,2,-2,2) |
| 55.48 | 1.6563 | 17.0 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.36634
eV/atom
Energy/atom
-17.24024
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2402
eV/atom
Volume/atom
18.19
ų
c/a Ratio
1.1866
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
114.555
GPa
GVRH
61.103
GPa
Young's Modulus E
155.637
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.875
Vickers Hardness Est.
7.630
GPa
Ductility
Brittle
Anisotropy
0.413
Lame λ
73.820
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4130
Homogeneous Poisson ν
0.2740
Debye Temperature
385.5
K
Sound Velocity
3,406.4
m/s
Homogeneity
0.2740
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30875
Reference Citation
The crystal structure and related material properties of Ti2Sn were obtained from the Materials Project database (MP-ID: mp-30875, 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_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73535301
_cell_length_b 4.73535408
_cell_length_c 5.61886152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99996574
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn
_chemical_formula_sum 'Ti4 Sn2'
_cell_volume 109.11486735
_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 0.66666700 0.33333300 0.25000276 1.0
Ti Ti1 1 0.33333300 0.66666700 0.74999724 1.0
Ti Ti2 1 -0.00000000 0.00000000 0.99999566 1.0
Ti Ti3 1 -0.00000000 0.00000000 0.50000434 1.0
Sn Sn4 1 0.66666700 0.33333300 0.75000618 1.0
Sn Sn5 1 0.33333300 0.66666700 0.24999382 1.0
