Basic Information
Formula
Ti3Sn
MP-ID
mp-998982
Elements
2
Sites
4
Density
6.0317
g/cm³
Volume
72.21
ų
Cell a
4.6743
Å
Cell b
4.6743
Å
Cell c
4.6743
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.31 | 3.8165 | 18.2 | (1,1,1) |
| 26.98 | 3.3052 | 9.7 | (1,1,0) |
| 38.52 | 2.3371 | 100.0 | (2,1,1) |
| 45.51 | 1.9931 | 10.7 | (2,2,1) |
| 47.66 | 1.9083 | 3.2 | (2,2,2) |
| 55.61 | 1.6526 | 16.4 | (2,2,0) |
| 61.11 | 1.5165 | 4.9 | (3,2,2) |
| 62.87 | 1.4781 | 4.5 | (3,2,1) |
| 69.69 | 1.3493 | 32.8 | (3,3,2) |
| 74.60 | 1.2722 | 4.0 | (3,3,3) |
| 82.56 | 1.1686 | 10.3 | (4,2,2) |
| 87.25 | 1.1174 | 4.4 | (4,2,1) |
| 88.81 | 1.1017 | 2.7 | (4,3,3) |
Energy Properties
Formation Energy/atom
-0.21355
eV/atom
Energy/atom
-16.10341
eV/atom
Energy above Hull
0.1055
eV/atom
Uncorrected Energy
-7.1182
eV/atom
Volume/atom
18.05
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8177
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.025170
μB/ų
Elastic Properties
KVRH
113.274
GPa
GVRH
37.386
GPa
Young's Modulus E
101.042
GPa
Poisson Ratio ν
0.351
Pugh Ratio K/G
3.030
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.247
Lame λ
88.350
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.861
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998982
Reference Citation
The crystal structure and related material properties of Ti3Sn were obtained from the Materials Project database (MP-ID: mp-998982, 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_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67425867
_cell_length_b 4.67425867
_cell_length_c 4.67425867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Sn
_chemical_formula_sum 'Ti3 Sn1'
_cell_volume 72.21430367
_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 0.75000000 0.75000000 0.75000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
