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Ta2Sn5

Alexandria ALEX

Alex-ID: agm008936719 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Sn5
Alex-ID
agm008936719
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.74
ų
Cell a
7.5789
Å
Cell b
7.5789
Å
Cell c
7.5341
Å
α angle
75.34
°
β angle
75.34
°
γ angle
23.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Sn5
Ta
2.00 · 28.6%
Sn
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.1671
eV/atom
Corrected total energy
-42.5501
eV
Raw total energy
-42.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1169
eV
DOS at Fermi level
2.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

TaSn2 Sn

Computed at

2024-03-08 02:45:18.645317

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008936719).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008936719
data_agm008936719
_cell_length_a     7.57891
_cell_length_b     7.57891
_cell_length_c     7.53408
_cell_angle_alpha  75.33562
_cell_angle_beta   75.33562
_cell_angle_gamma  23.20816
_cell_volume       164.74417
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.40202 0.40202 0.78128 1.00000
  Ta2 Ta 0.59798 0.59798 0.21872 1.00000
  Sn1 Sn 0.72394 0.72394 0.83210 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.27606 0.27606 0.16790 1.00000
  Sn4 Sn 0.90754 0.90754 0.42927 1.00000
  Sn5 Sn 0.09246 0.09246 0.57073 1.00000
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