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CaY4(BiO3)4

Alexandria ALEX

Alex-ID: agm005221918 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CaY4(BiO3)4
Alex-ID
agm005221918
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
356.22
ų
Cell a
8.3537
Å
Cell b
6.5246
Å
Cell c
6.5697
Å
α angle
84.16
°
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
0.3065
eV/atom
Formation energy
-2.5619
eV/atom
Corrected total energy
-156.6760
eV
Raw total energy
-148.2485
eV

Electronic Structure

Indirect band gap
1.2366
eV
Direct band gap
1.4791
eV
DOS at Fermi level
-0.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D12_14_spg6

Decomposition

Bi2O3 Ca(BiO2)2 Y2O3 Bi

Computed at

2023-05-08 18:02:34.817217

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: agm005221918).

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 agm005221918
data_agm005221918
_cell_length_a     8.35371
_cell_length_b     6.52462
_cell_length_c     6.56969
_cell_angle_alpha  84.15927
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.22073
_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 0.51207 0.76602 1.00000
  Y1 Y 0.50000 0.07182 0.03414 1.00000
  Y2 Y 0.00000 0.37649 0.32949 1.00000
  Y3 Y 0.50000 0.44254 0.51023 1.00000
  Y4 Y 0.00000 0.97683 0.98408 1.00000
  Bi1 Bi 0.75892 0.99390 0.51307 1.00000
  Bi2 Bi 0.68127 0.59089 0.03866 1.00000
  Bi3 Bi 0.31873 0.59089 0.03866 1.00000
  Bi4 Bi 0.24108 0.99390 0.51307 1.00000
  O1 O 0.83420 0.29189 0.61060 1.00000
  O2 O 0.70994 0.91201 0.90291 1.00000
  O3 O 0.16013 0.14483 0.20350 1.00000
  O4 O 0.30040 0.63590 0.36367 1.00000
  O5 O 0.69960 0.63590 0.36367 1.00000
  O6 O 0.83987 0.14483 0.20350 1.00000
  O7 O 0.29006 0.91201 0.90291 1.00000
  O8 O 0.16580 0.29189 0.61060 1.00000
  O9 O 0.00000 0.85751 0.63942 1.00000
  O10 O 0.50000 0.35044 0.83784 1.00000
  O11 O 0.00000 0.64888 0.08219 1.00000
  O12 O 0.50000 0.16627 0.35383 1.00000
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