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Ca(BiO2)2

Alexandria ALEX

Alex-ID: agm005276891 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca(BiO2)2
Alex-ID
agm005276891
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
508.15
ų
Cell a
6.1464
Å
Cell b
6.8791
Å
Cell c
12.0181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BiO2)2
Ca
4.00 · 14.3%
Bi
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-1.9688
eV/atom
Corrected total energy
-173.5143
eV
Raw total energy
-162.2777
eV

Electronic Structure

Indirect band gap
1.0083
eV
Direct band gap
1.0388
eV
DOS at Fermi level
-0.0779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

Ca(BiO2)2

Computed at

2023-05-11 22:28:39.253422

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: agm005276891).

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 agm005276891
data_agm005276891
_cell_length_a     6.14640
_cell_length_b     6.87911
_cell_length_c     12.01814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.14844
_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
  Ca1 Ca 0.86361 0.00000 0.50000 1.00000
  Ca2 Ca 0.13639 0.50000 0.00000 1.00000
  Ca3 Ca 0.50204 0.00000 0.00000 1.00000
  Ca4 Ca 0.49796 0.50000 0.50000 1.00000
  Bi1 Bi 0.49741 0.50000 0.21216 1.00000
  Bi2 Bi 0.49741 0.50000 0.78784 1.00000
  Bi3 Bi 0.50259 0.00000 0.28784 1.00000
  Bi4 Bi 0.50259 0.00000 0.71216 1.00000
  Bi5 Bi 0.00000 0.25000 0.25000 1.00000
  Bi6 Bi 0.00000 0.75000 0.75000 1.00000
  Bi7 Bi 0.00000 0.75000 0.25000 1.00000
  Bi8 Bi 0.00000 0.25000 0.75000 1.00000
  O1 O 0.87389 0.50000 0.13492 1.00000
  O2 O 0.87389 0.50000 0.86508 1.00000
  O3 O 0.12611 0.00000 0.36508 1.00000
  O4 O 0.12611 0.00000 0.63492 1.00000
  O5 O 0.22705 0.50000 0.34384 1.00000
  O6 O 0.22705 0.50000 0.65616 1.00000
  O7 O 0.77295 0.00000 0.15616 1.00000
  O8 O 0.77295 0.00000 0.84384 1.00000
  O9 O 0.67799 0.24033 0.37451 1.00000
  O10 O 0.67799 0.75967 0.62549 1.00000
  O11 O 0.32201 0.74033 0.12549 1.00000
  O12 O 0.32201 0.25967 0.87451 1.00000
  O13 O 0.32201 0.25967 0.12549 1.00000
  O14 O 0.32201 0.74033 0.87451 1.00000
  O15 O 0.67799 0.75967 0.37451 1.00000
  O16 O 0.67799 0.24033 0.62549 1.00000
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