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Cs2BaO6

Alexandria ALEX

Alex-ID: agm097777206 · Space group: P-1 (#2)

Basic Information

Formula
Cs2BaO6
Alex-ID
agm097777206
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.42
ų
Cell a
5.0529
Å
Cell b
5.0141
Å
Cell c
8.1134
Å
α angle
94.66
°
β angle
78.11
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaO6
Cs
2.00 · 22.2%
Ba
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-1.4900
eV/atom
Corrected total energy
-46.7944
eV
Raw total energy
-42.5807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
1.1188
Total magnetisation
2.0016
μB

Additional Information

Prototype ID

AB2C6_5371_spg12

Decomposition

CsBaO4 Cs2O5 Cs2O3

Computed at

2025-04-08 15:17:16

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: agm097777206).

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 agm097777206
data_agm097777206
_cell_length_a     5.05292
_cell_length_b     5.01408
_cell_length_c     8.11338
_cell_angle_alpha  94.66296
_cell_angle_beta   78.10845
_cell_angle_gamma  89.55937
_cell_volume       200.41836
_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 0.15104 0.90990 0.99935 1.00000
  Cs2 Cs 0.96009 0.97896 0.50066 1.00000
  Ba1 Ba 0.55556 0.44444 0.25000 1.00000
  O1 O 0.65395 0.36799 0.86467 1.00000
  O2 O 0.45715 0.52094 0.63532 1.00000
  O3 O 0.05556 0.44441 0.25000 1.00000
  O4 O 0.73124 0.58344 0.79434 1.00000
  O5 O 0.55556 0.94441 0.24999 1.00000
  O6 O 0.37985 0.30551 0.70568 1.00000
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