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LaPr2BiO7

Alexandria ALEX

Alex-ID: agm011290920 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaPr2BiO7
Alex-ID
agm011290920
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
354.90
ų
Cell a
7.9447
Å
Cell b
7.9447
Å
Cell c
7.9447
Å
α angle
121.11
°
β angle
118.70
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2BiO7
La
2.00 · 9.1%
Pr
4.00 · 18.2%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-3.0470
eV/atom
Corrected total energy
-173.2016
eV
Raw total energy
-163.3695
eV

Electronic Structure

Indirect band gap
0.9151
eV
Direct band gap
0.9326
eV
DOS at Fermi level
-0.0875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Pr3BiO7 La3BiO7

Computed at

2024-07-31 10:19:09.676856

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: agm011290920).

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 agm011290920
data_agm011290920
_cell_length_a     7.94468
_cell_length_b     7.94468
_cell_length_c     7.94468
_cell_angle_alpha  121.10703
_cell_angle_beta   118.70114
_cell_angle_gamma  90.17880
_cell_volume       354.89741
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.38139 0.13139 0.25000 1.00000
  O2 O 0.61861 0.86861 0.75000 1.00000
  O3 O 0.31534 0.56534 0.75000 1.00000
  O4 O 0.88186 0.13186 0.75000 1.00000
  O5 O 0.88737 0.58040 0.71811 1.00000
  O6 O 0.36229 0.16925 0.78189 1.00000
  O7 O 0.88737 0.16925 0.30696 1.00000
  O8 O 0.36229 0.58040 0.19304 1.00000
  O9 O 0.68466 0.43466 0.25000 1.00000
  O10 O 0.11814 0.86814 0.25000 1.00000
  O11 O 0.11263 0.41960 0.28189 1.00000
  O12 O 0.63771 0.83075 0.21811 1.00000
  O13 O 0.11263 0.83075 0.69304 1.00000
  O14 O 0.63771 0.41960 0.80696 1.00000
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