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Ta2Se3S

Alexandria ALEX

Alex-ID: agm003428622 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Se3S
Alex-ID
agm003428622
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.29
ų
Cell a
3.4576
Å
Cell b
10.3979
Å
Cell c
10.0932
Å
α angle
61.71
°
β angle
80.14
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Se3S
Ta
4.00 · 33.3%
Se
6.00 · 50.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2006
eV/atom
Formation energy
-0.7849
eV/atom
Corrected total energy
-86.0281
eV
Raw total energy
-84.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
3.0440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1196_spg12

Decomposition

TaSe2 TaS2

Computed at

2022-02-15 00:55:15.337872

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: agm003428622).

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 agm003428622
data_agm003428622
_cell_length_a     3.45760
_cell_length_b     10.39788
_cell_length_c     10.09322
_cell_angle_alpha  61.71054
_cell_angle_beta   80.13755
_cell_angle_gamma  80.42928
_cell_volume       313.28958
_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 0.84085 0.52304 0.79525 1.00000
  Ta2 Ta 0.15915 0.47696 0.20475 1.00000
  Ta3 Ta 0.59491 0.28133 0.52885 1.00000
  Ta4 Ta 0.40509 0.71867 0.47115 1.00000
  Se1 Se 0.06516 0.13889 0.73078 1.00000
  Se2 Se 0.93484 0.86111 0.26922 1.00000
  Se3 Se 0.68382 0.63741 0.99496 1.00000
  Se4 Se 0.31618 0.36259 0.00504 1.00000
  Se5 Se 0.79323 0.79818 0.61535 1.00000
  Se6 Se 0.20677 0.20182 0.38465 1.00000
  S1 S 0.44071 0.45445 0.66412 1.00000
  S2 S 0.55929 0.54555 0.33588 1.00000
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