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CsBaClO

Alexandria ALEX

Alex-ID: agm005204569 · Space group: R3m (#160)

Basic Information

Formula
CsBaClO
Alex-ID
agm005204569
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
120.60
ų
Cell a
4.0979
Å
Cell b
4.0979
Å
Cell c
8.6237
Å
α angle
76.26
°
β angle
76.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaClO
Cs
1.00 · 25.0%
Ba
1.00 · 25.0%
Cl
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-2.3470
eV/atom
Corrected total energy
-18.3791
eV
Raw total energy
-17.6768
eV

Electronic Structure

Indirect band gap
2.6964
eV
Direct band gap
3.1230
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

CsCl BaO

Computed at

2022-07-10 15:50:13.245051

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: agm005204569).

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 agm005204569
data_agm005204569
_cell_length_a     4.09788
_cell_length_b     4.09788
_cell_length_c     8.62370
_cell_angle_alpha  76.25541
_cell_angle_beta   76.25541
_cell_angle_gamma  60.00000
_cell_volume       120.60112
_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 0.77866 0.77866 0.66403 1.00000
  Ba1 Ba 0.63847 0.63847 0.08458 1.00000
  Cl1 Cl 0.21025 0.21025 0.36926 1.00000
  O1 O 0.35126 0.35126 0.94621 1.00000
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