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Ta5Ga2Sn

Alexandria ALEX

Alex-ID: agm005283818 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ta5Ga2Sn
Alex-ID
agm005283818
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
287.88
ų
Cell a
7.8186
Å
Cell b
7.8186
Å
Cell c
7.8186
Å
α angle
96.67
°
β angle
96.67
°
γ angle
140.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Ga2Sn
Ta
10.00 · 62.5%
Ga
4.00 · 25.0%
Sn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-139.9399
eV
Raw total energy
-139.9399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_91_spg140

Decomposition

Ta3Sn Ta3Ga2 TaSn2

Computed at

2023-05-07 02:47:39.843494

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: agm005283818).

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 agm005283818
data_agm005283818
_cell_length_a     7.81855
_cell_length_b     7.81855
_cell_length_c     7.81855
_cell_angle_alpha  96.66649
_cell_angle_beta   96.66649
_cell_angle_gamma  140.15854
_cell_volume       287.88190
_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 0.26499 0.42303 0.68802 1.00000
  Ta2 Ta 0.73501 0.57697 0.31198 1.00000
  Ta3 Ta 0.23501 0.92303 0.15804 1.00000
  Ta4 Ta 0.76499 0.07697 0.84196 1.00000
  Ta5 Ta 0.42303 0.73501 0.15804 1.00000
  Ta6 Ta 0.57697 0.26499 0.84196 1.00000
  Ta7 Ta 0.92303 0.76499 0.68802 1.00000
  Ta8 Ta 0.07697 0.23501 0.31198 1.00000
  Ta9 Ta 0.25000 0.75000 0.50000 1.00000
  Ta10 Ta 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.83343 0.33343 0.16685 1.00000
  Ga2 Ga 0.16657 0.66657 0.83315 1.00000
  Ga3 Ga 0.66657 0.83343 0.50000 1.00000
  Ga4 Ga 0.33343 0.16657 0.50000 1.00000
  Sn1 Sn 0.75000 0.75000 0.00000 1.00000
  Sn2 Sn 0.25000 0.25000 0.00000 1.00000
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