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Cs4Ta3Se10

Alexandria ALEX

Alex-ID: agm008317289 · Space group: C2 (#5)

Basic Information

Formula
Cs4Ta3Se10
Alex-ID
agm008317289
Elements
3
Sites
17
Space group
C2 (#5)
Crystal system
monoclinic
Volume
544.74
ų
Cell a
5.3522
Å
Cell b
5.3522
Å
Cell c
19.4600
Å
α angle
81.34
°
β angle
81.34
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ta3Se10
Cs
4.00 · 23.5%
Ta
3.00 · 17.6%
Se
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.8476
eV/atom
Corrected total energy
-88.2983
eV
Raw total energy
-88.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

CsTaSe3 Cs3TaSe4 Cs4Ta2Se11

Computed at

2024-05-15 14:21:06.553171

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: agm008317289).

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 agm008317289
data_agm008317289
_cell_length_a     5.35219
_cell_length_b     5.35219
_cell_length_c     19.46002
_cell_angle_alpha  81.33788
_cell_angle_beta   81.33788
_cell_angle_gamma  89.58690
_cell_volume       544.73783
_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 0.56824 0.56912 0.86758 1.00000
  Cs2 Cs 0.43088 0.43176 0.13242 1.00000
  Cs3 Cs 0.29609 0.30302 0.40230 1.00000
  Cs4 Cs 0.69698 0.70391 0.59770 1.00000
  Ta1 Ta 0.07904 0.08586 0.72695 1.00000
  Ta2 Ta 0.91414 0.92096 0.27305 1.00000
  Ta3 Ta 0.05846 0.94154 0.00000 1.00000
  Se1 Se 0.62587 0.13938 0.73789 1.00000
  Se2 Se 0.06379 0.08823 0.86926 1.00000
  Se3 Se 0.13346 0.63450 0.73806 1.00000
  Se4 Se 0.36550 0.86654 0.26194 1.00000
  Se5 Se 0.86062 0.37413 0.26211 1.00000
  Se6 Se 0.91177 0.93621 0.13074 1.00000
  Se7 Se 0.20475 0.21281 0.60124 1.00000
  Se8 Se 0.78719 0.79525 0.39876 1.00000
  Se9 Se 0.50366 0.00054 0.00069 1.00000
  Se10 Se 0.99946 0.49634 0.99931 1.00000
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