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La2Ce(BiO)2

Alexandria ALEX

Alex-ID: agm004540802 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Ce(BiO)2
Alex-ID
agm004540802
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.80
ų
Cell a
4.5337
Å
Cell b
4.5337
Å
Cell c
9.1795
Å
α angle
104.30
°
β angle
104.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(BiO)2
La
2.00 · 28.6%
Ce
1.00 · 14.3%
Bi
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-2.0772
eV/atom
Corrected total energy
-48.0076
eV
Raw total energy
-46.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7872
Total magnetisation
0.2397
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

LaCeBiO2 LaBi

Computed at

2022-06-22 23:19:44.765301

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: agm004540802).

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 agm004540802
data_agm004540802
_cell_length_a     4.53368
_cell_length_b     4.53368
_cell_length_c     9.17954
_cell_angle_alpha  104.29680
_cell_angle_beta   104.29680
_cell_angle_gamma  90.00000
_cell_volume       176.79864
_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
  La1 La 0.38187 0.38188 0.76375 1.00000
  La2 La 0.61813 0.61812 0.23625 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.18643 0.18643 0.37286 1.00000
  Bi2 Bi 0.81357 0.81357 0.62714 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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