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Ta(SnSe3)2

Alexandria ALEX

Alex-ID: agm005756264 · Space group: C2/m (#12)

Basic Information

Formula
Ta(SnSe3)2
Alex-ID
agm005756264
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.42
ų
Cell a
3.7356
Å
Cell b
8.0625
Å
Cell c
9.2103
Å
α angle
106.16
°
β angle
101.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(SnSe3)2
Ta
1.00 · 11.1%
Sn
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.4693
eV/atom
Corrected total energy
-45.0257
eV
Raw total energy
-45.0257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9483
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

TaSe3 SnSe2 SnSe

Computed at

2023-07-09 13:15:48.361355

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: agm005756264).

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 agm005756264
data_agm005756264
_cell_length_a     3.73558
_cell_length_b     8.06253
_cell_length_c     9.21027
_cell_angle_alpha  106.16418
_cell_angle_beta   101.70042
_cell_angle_gamma  90.00000
_cell_volume       260.42469
_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 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83372 0.66056 0.66743 1.00000
  Sn2 Sn 0.16628 0.33944 0.33257 1.00000
  Se1 Se 0.35013 0.92235 0.70027 1.00000
  Se2 Se 0.00288 0.23218 0.00576 1.00000
  Se3 Se 0.67349 0.58761 0.34698 1.00000
  Se4 Se 0.99712 0.76782 0.99424 1.00000
  Se5 Se 0.64987 0.07765 0.29973 1.00000
  Se6 Se 0.32651 0.41239 0.65302 1.00000
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