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Gd(BiO2)4

Alexandria ALEX

Alex-ID: agm005238573 · Space group: Cm (#8)

Basic Information

Formula
Gd(BiO2)4
Alex-ID
agm005238573
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
216.30
ų
Cell a
7.0108
Å
Cell b
7.0108
Å
Cell c
9.9048
Å
α angle
60.60
°
β angle
60.60
°
γ angle
31.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(BiO2)4
Gd
1.00 · 7.7%
Bi
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.9916
eV/atom
Corrected total energy
-95.1610
eV
Raw total energy
-89.5427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
1.4990
Total magnetisation
6.9715
μB

Additional Information

Prototype ID

AB4C8_88_spg8

Decomposition

Bi4O7 Gd6BiO12 Bi2O3

Computed at

2023-05-06 14:08:01.202921

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: agm005238573).

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 agm005238573
data_agm005238573
_cell_length_a     7.01084
_cell_length_b     7.01084
_cell_length_c     9.90480
_cell_angle_alpha  60.60135
_cell_angle_beta   60.60135
_cell_angle_gamma  31.08756
_cell_volume       216.30106
_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
  Gd1 Gd 0.97799 0.97799 0.01399 1.00000
  Bi1 Bi 0.20346 0.20346 0.20125 1.00000
  Bi2 Bi 0.42791 0.42791 0.37971 1.00000
  Bi3 Bi 0.59204 0.59204 0.64141 1.00000
  Bi4 Bi 0.81128 0.81128 0.76584 1.00000
  O1 O 0.37477 0.37477 0.18790 1.00000
  O2 O 0.78559 0.78559 0.04312 1.00000
  O3 O 0.62698 0.62698 0.35866 1.00000
  O4 O 0.04079 0.04079 0.19472 1.00000
  O5 O 0.99722 0.99722 0.75739 1.00000
  O6 O 0.40610 0.40610 0.65169 1.00000
  O7 O 0.80965 0.80965 0.52751 1.00000
  O8 O 0.59151 0.59151 0.87612 1.00000
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