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Pr2CdBiO6

Alexandria ALEX

Alex-ID: agm004948865 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Pr2CdBiO6
Alex-ID
agm004948865
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
162.22
ų
Cell a
6.0166
Å
Cell b
6.0166
Å
Cell c
6.2324
Å
α angle
61.14
°
β angle
61.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdBiO6
Pr
2.00 · 20.0%
Cd
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-2.5531
eV/atom
Corrected total energy
-69.6521
eV
Raw total energy
-65.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8840
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pr3BiO7 Pr3Bi5O12 CdO Pr2O3

Computed at

2022-07-29 11:34:03.745233

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: agm004948865).

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 agm004948865
data_agm004948865
_cell_length_a     6.01660
_cell_length_b     6.01665
_cell_length_c     6.23236
_cell_angle_alpha  61.13744
_cell_angle_beta   61.13750
_cell_angle_gamma  59.99981
_cell_volume       162.21819
_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
  Pr1 Pr 0.53032 0.53031 0.40905 1.00000
  Pr2 Pr 0.02968 0.02968 0.91096 1.00000
  Cd1 Cd 0.80613 0.80613 0.58165 1.00000
  Bi1 Bi 0.31239 0.31240 0.06282 1.00000
  O1 O 0.60706 0.19572 0.25509 1.00000
  O2 O 0.19572 0.94212 0.25509 1.00000
  O3 O 0.94213 0.60707 0.25510 1.00000
  O4 O 0.42890 0.68778 0.76181 1.00000
  O5 O 0.68777 0.12151 0.76182 1.00000
  O6 O 0.12150 0.42890 0.76182 1.00000
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