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CaY4(BiO3)4

Alexandria ALEX

Alex-ID: agm005287213 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CaY4(BiO3)4
Alex-ID
agm005287213
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
335.20
ų
Cell a
7.8356
Å
Cell b
6.3880
Å
Cell c
6.7661
Å
α angle
98.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY4(BiO3)4
Ca
1.00 · 4.8%
Y
4.00 · 19.0%
Bi
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
-2.5807
eV/atom
Corrected total energy
-157.0708
eV
Raw total energy
-148.6433
eV

Electronic Structure

Indirect band gap
0.9741
eV
Direct band gap
1.3087
eV
DOS at Fermi level
-0.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D12_71_spg6

Decomposition

Bi2O3 Ca(BiO2)2 Y2O3 Bi

Computed at

2023-05-08 18:45:19.937817

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: agm005287213).

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 agm005287213
data_agm005287213
_cell_length_a     7.83561
_cell_length_b     6.38802
_cell_length_c     6.76607
_cell_angle_alpha  98.20552
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.20216
_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 0.00000 0.63296 0.20328 1.00000
  Y1 Y 0.50000 0.90376 0.94211 1.00000
  Y2 Y 0.00000 0.50942 0.62287 1.00000
  Y3 Y 0.50000 0.50097 0.49886 1.00000
  Y4 Y 0.00000 0.02060 0.88218 1.00000
  Bi1 Bi 0.68585 0.42222 0.99443 1.00000
  Bi2 Bi 0.73002 0.02364 0.40619 1.00000
  Bi3 Bi 0.26998 0.02364 0.40619 1.00000
  Bi4 Bi 0.31415 0.42222 0.99443 1.00000
  O1 O 0.80403 0.36656 0.41147 1.00000
  O2 O 0.70075 0.11015 0.81128 1.00000
  O3 O 0.17825 0.89039 0.11296 1.00000
  O4 O 0.32117 0.63242 0.75746 1.00000
  O5 O 0.67883 0.63242 0.75746 1.00000
  O6 O 0.82175 0.89039 0.11296 1.00000
  O7 O 0.29925 0.11015 0.81128 1.00000
  O8 O 0.19597 0.36656 0.41147 1.00000
  O9 O 0.00000 0.36920 0.89422 1.00000
  O10 O 0.50000 0.17017 0.26123 1.00000
  O11 O 0.00000 0.84339 0.55633 1.00000
  O12 O 0.50000 0.73170 0.29717 1.00000
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