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Er(Bi3O5)4

Alexandria ALEX

Alex-ID: agm003242012 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Er(Bi3O5)4
Alex-ID
agm003242012
Elements
3
Sites
33
Space group
I23 (#197)
Crystal system
cubic
Volume
548.46
ų
Cell a
8.9315
Å
Cell b
8.9315
Å
Cell c
8.9315
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Bi3O5)4
Er
1.00 · 3.0%
Bi
12.00 · 36.4%
O
20.00 · 60.6%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.7590
eV/atom
Corrected total energy
-208.3465
eV
Raw total energy
-194.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3095
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB12C20_0_spg197

Decomposition

Bi4O7 Er2O3 Bi2O3

Computed at

2021-12-26 02:26:43.442568

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: agm003242012).

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 agm003242012
data_agm003242012
_cell_length_a     8.93148
_cell_length_b     8.93148
_cell_length_c     8.93148
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       548.46422
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85709 0.67814 0.17022 1.00000
  Bi2 Bi 0.31313 0.82105 0.14291 1.00000
  Bi3 Bi 0.49208 0.32186 0.17895 1.00000
  Bi4 Bi 0.82105 0.14291 0.31313 1.00000
  Bi5 Bi 0.68687 0.82978 0.50792 1.00000
  Bi6 Bi 0.17895 0.49208 0.32186 1.00000
  Bi7 Bi 0.82978 0.50792 0.68687 1.00000
  Bi8 Bi 0.32186 0.17895 0.49208 1.00000
  Bi9 Bi 0.17022 0.85709 0.67814 1.00000
  Bi10 Bi 0.50792 0.68687 0.82978 1.00000
  Bi11 Bi 0.67814 0.17022 0.85709 1.00000
  Bi12 Bi 0.14291 0.31313 0.82105 1.00000
  O1 O 0.75959 0.38020 0.11435 1.00000
  O2 O 0.64523 0.88565 0.26584 1.00000
  O3 O 0.00000 0.66060 0.00000 1.00000
  O4 O 0.66060 0.00000 0.00000 1.00000
  O5 O 0.35477 0.62061 0.24041 1.00000
  O6 O 0.73416 0.61980 0.37939 1.00000
  O7 O 0.00000 0.24298 0.00000 1.00000
  O8 O 0.24298 0.00000 0.00000 1.00000
  O9 O 0.62061 0.24041 0.35477 1.00000
  O10 O 0.11435 0.75959 0.38020 1.00000
  O11 O 0.33940 0.33940 0.33940 1.00000
  O12 O 0.00000 0.00000 0.24298 1.00000
  O13 O 0.37939 0.73416 0.61980 1.00000
  O14 O 0.88565 0.26584 0.64523 1.00000
  O15 O 0.75702 0.75702 0.75702 1.00000
  O16 O 0.61980 0.37939 0.73416 1.00000
  O17 O 0.24041 0.35477 0.62061 1.00000
  O18 O 0.26584 0.64523 0.88565 1.00000
  O19 O 0.38020 0.11435 0.75959 1.00000
  O20 O 0.00000 0.00000 0.66060 1.00000
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