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Cs(TaSe2)4

Alexandria ALEX

Alex-ID: agm060840327 · Space group: C2/m (#12)

Basic Information

Formula
Cs(TaSe2)4
Alex-ID
agm060840327
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.47
ų
Cell a
7.0161
Å
Cell b
7.0161
Å
Cell c
11.1595
Å
α angle
62.12
°
β angle
117.88
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(TaSe2)4
Cs
1.00 · 7.7%
Ta
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.8823
eV/atom
Corrected total energy
-87.6616
eV
Raw total energy
-87.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0147
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_113_spg166

Decomposition

Ta25Se48 Ta2Se3 Cs3TaSe4

Computed at

2025-01-03 11:49:54

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: agm060840327).

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 agm060840327
data_agm060840327
_cell_length_a     7.01605
_cell_length_b     7.01605
_cell_length_c     11.15948
_cell_angle_alpha  62.12032
_cell_angle_beta   117.87968
_cell_angle_gamma  119.98487
_cell_volume       400.46685
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.24532 0.24532 0.50000 1.00000
  Ta2 Ta 0.75468 0.75468 0.50000 1.00000
  Ta3 Ta 0.24885 0.75115 0.50078 1.00000
  Ta4 Ta 0.75115 0.24885 0.49922 1.00000
  Se1 Se 0.49427 0.00189 0.32358 1.00000
  Se2 Se 0.99811 0.50573 0.32358 1.00000
  Se3 Se 0.49577 0.50423 0.32551 1.00000
  Se4 Se 0.99496 0.00504 0.32124 1.00000
  Se5 Se 0.00504 0.99496 0.67876 1.00000
  Se6 Se 0.50423 0.49577 0.67449 1.00000
  Se7 Se 0.00189 0.49427 0.67642 1.00000
  Se8 Se 0.50573 0.99811 0.67642 1.00000
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