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HEAS Data Platform · Materials Science Database

CsBa2TaS5

Alexandria ALEX

Alex-ID: agm005178378 · Space group: Immm (#71)

Basic Information

Formula
CsBa2TaS5
Alex-ID
agm005178378
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.79
ų
Cell a
4.8711
Å
Cell b
7.7681
Å
Cell c
8.5210
Å
α angle
117.12
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2TaS5
Cs
1.00 · 11.1%
Ba
2.00 · 22.2%
Ta
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-1.9037
eV/atom
Corrected total energy
-54.3254
eV
Raw total energy
-51.0081
eV

Electronic Structure

Indirect band gap
1.0126
eV
Direct band gap
1.0745
eV
DOS at Fermi level
-0.0157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

CsBaTaS4 BaS

Computed at

2023-01-19 13:53:13.979190

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: agm005178378).

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 agm005178378
data_agm005178378
_cell_length_a     4.87115
_cell_length_b     7.76813
_cell_length_c     8.52102
_cell_angle_alpha  117.11783
_cell_angle_beta   106.60854
_cell_angle_gamma  90.00000
_cell_volume       271.78732
_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 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.21497 0.21497 0.42994 1.00000
  Ba2 Ba 0.78503 0.78503 0.57006 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  S1 S 0.62481 0.90344 0.24962 1.00000
  S2 S 0.37519 0.09656 0.75038 1.00000
  S3 S 0.37519 0.65382 0.75038 1.00000
  S4 S 0.62481 0.34618 0.24962 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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