Ta3Sn
传统材料 TRAMP-ID: mp-30871 · Space group: Pm-3n (#223)
Basic Information
Formula
Ta3Sn
MP-ID
mp-30871
Elements
2
Sites
8
Density
14.7662
g/cm³
Volume
148.79
ų
Cell a
5.2990
Å
Cell b
5.2990
Å
Cell c
5.2990
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3n
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.75 | 3.7469 | 4.3 | (1,1,0) |
| 33.83 | 2.6495 | 24.1 | (2,0,0) |
| 37.97 | 2.3698 | 100.0 | (2,1,0) |
| 41.75 | 2.1633 | 54.6 | (2,1,1) |
| 60.53 | 1.5297 | 11.6 | (2,2,2) |
| 63.28 | 1.4697 | 22.8 | (3,2,0) |
| 65.96 | 1.4162 | 28.9 | (3,2,1) |
| 71.17 | 1.3247 | 13.8 | (4,0,0) |
| 81.18 | 1.1849 | 8.3 | (4,2,0) |
| 83.62 | 1.1563 | 21.3 | (4,2,1) |
| 86.06 | 1.1298 | 7.3 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.07653
eV/atom
Energy/atom
-42.70695
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.7069
eV/atom
Volume/atom
18.60
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
178.536
GPa
GVRH
-53.314
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-3.349
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.107
Lame λ
214.079
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Ta · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30871
Reference Citation
The crystal structure and related material properties of Ta3Sn were obtained from the Materials Project database (MP-ID: mp-30871, 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_Ta3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29897901
_cell_length_b 5.29897901
_cell_length_c 5.29897901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Sn
_chemical_formula_sum 'Ta6 Sn2'
_cell_volume 148.79097775
_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
Ta Ta0 1 0.25000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.75000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.00000000 0.50000000 0.25000000 1.0
Ta Ta3 1 0.00000000 0.50000000 0.75000000 1.0
Ta Ta4 1 0.50000000 0.75000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.25000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
