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CsSbO2

Alexandria ALEX

Alex-ID: agm005705464 · Space group: P2/c (#13)

Basic Information

Formula
CsSbO2
Alex-ID
agm005705464
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
417.83
ų
Cell a
6.6290
Å
Cell b
6.5319
Å
Cell c
12.8595
Å
α angle
131.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbO2
Cs
4.00 · 25.0%
Sb
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.8476
eV/atom
Corrected total energy
-89.1419
eV
Raw total energy
-83.5236
eV

Electronic Structure

Indirect band gap
2.5656
eV
Direct band gap
2.5963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_633_spg13

Decomposition

CsSbO2

Computed at

2023-07-13 06:28:08.032437

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: agm005705464).

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 agm005705464
data_agm005705464
_cell_length_a     6.62903
_cell_length_b     6.53189
_cell_length_c     12.85951
_cell_angle_alpha  131.37592
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.82989
_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 0.73518 0.40073 0.38609 1.00000
  Cs2 Cs 0.26482 0.59927 0.61391 1.00000
  Cs3 Cs 0.73518 0.59927 0.11391 1.00000
  Cs4 Cs 0.26482 0.40073 0.88609 1.00000
  Sb1 Sb 0.82165 0.17211 0.61766 1.00000
  Sb2 Sb 0.17835 0.82789 0.38234 1.00000
  Sb3 Sb 0.82165 0.82789 0.88234 1.00000
  Sb4 Sb 0.17835 0.17211 0.11766 1.00000
  O1 O 0.10919 0.93682 0.89541 1.00000
  O2 O 0.89081 0.06318 0.10459 1.00000
  O3 O 0.10919 0.06318 0.60459 1.00000
  O4 O 0.89081 0.93682 0.39541 1.00000
  O5 O 0.16002 0.51990 0.15355 1.00000
  O6 O 0.83998 0.48010 0.84645 1.00000
  O7 O 0.16002 0.48010 0.34645 1.00000
  O8 O 0.83998 0.51990 0.65355 1.00000
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