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CeZrBi2O

Alexandria ALEX

Alex-ID: agm004990502 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeZrBi2O
Alex-ID
agm004990502
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
242.32
ų
Cell a
4.0245
Å
Cell b
4.0245
Å
Cell c
14.9611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrBi2O
Ce
2.00 · 20.0%
Zr
2.00 · 20.0%
Bi
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-1.5405
eV/atom
Corrected total energy
-69.8094
eV
Raw total energy
-68.4048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7530
Total magnetisation
0.9750
μB

Additional Information

Prototype ID

ABCD2_1681_spg129

Decomposition

ZrBi2 ZrBi Ce2BiO2

Computed at

2022-07-05 00:17:45.636894

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: agm004990502).

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 agm004990502
data_agm004990502
_cell_length_a     4.02450
_cell_length_b     4.02450
_cell_length_c     14.96107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.31847
_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
  Ce1 Ce 0.50000 0.00000 0.57982 1.00000
  Ce2 Ce 0.00000 0.50000 0.42018 1.00000
  Zr1 Zr 0.50000 0.00000 0.06874 1.00000
  Zr2 Zr 0.00000 0.50000 0.93126 1.00000
  Bi1 Bi 0.00000 0.50000 0.71750 1.00000
  Bi2 Bi 0.00000 0.50000 0.13814 1.00000
  Bi3 Bi 0.50000 0.00000 0.86186 1.00000
  Bi4 Bi 0.50000 0.00000 0.28250 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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