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Cs2TaCl5O

Alexandria ALEX

Alex-ID: agm005167632 · Space group: I4mm (#107)

Basic Information

Formula
Cs2TaCl5O
Alex-ID
agm005167632
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
291.44
ų
Cell a
7.5600
Å
Cell b
7.5600
Å
Cell c
7.5600
Å
α angle
85.20
°
β angle
122.81
°
γ angle
122.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaCl5O
Cs
2.00 · 22.2%
Ta
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-2.3139
eV/atom
Corrected total energy
-45.6181
eV
Raw total energy
-44.9158
eV

Electronic Structure

Indirect band gap
2.7765
eV
Direct band gap
2.8278
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Cs2Ta3Cl7O5 CsTaCl6 CsCl

Computed at

2023-01-17 17:11:28.796923

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: agm005167632).

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 agm005167632
data_agm005167632
_cell_length_a     7.56002
_cell_length_b     7.56002
_cell_length_c     7.56002
_cell_angle_alpha  85.20061
_cell_angle_beta   122.80855
_cell_angle_gamma  122.80855
_cell_volume       291.44447
_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 0.24660 0.74660 1.00000
  Cs2 Cs 0.50000 0.74660 0.24660 1.00000
  Ta1 Ta 1.00000 0.97784 0.97784 1.00000
  Cl1 Cl 0.47135 0.23375 0.23375 1.00000
  Cl2 Cl 0.52865 0.76240 0.76240 1.00000
  Cl3 Cl 0.00000 0.76240 0.23375 1.00000
  Cl4 Cl 0.00000 0.23375 0.76240 1.00000
  Cl5 Cl 1.00000 0.21721 0.21721 1.00000
  O1 O 0.00000 0.81949 0.81949 1.00000
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