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LiPr2BiO5

Alexandria ALEX

Alex-ID: agm005145608 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPr2BiO5
Alex-ID
agm005145608
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.02
ų
Cell a
3.5129
Å
Cell b
7.1352
Å
Cell c
10.3737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2BiO5
Li
2.00 · 11.1%
Pr
4.00 · 22.2%
Bi
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-2.7699
eV/atom
Corrected total energy
-130.1664
eV
Raw total energy
-123.1435
eV

Electronic Structure

Indirect band gap
1.8443
eV
Direct band gap
1.9690
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Li3BiO3 Pr3Bi5O12 Pr2O3

Computed at

2023-01-09 14:57:19.451871

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: agm005145608).

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 agm005145608
data_agm005145608
_cell_length_a     3.51293
_cell_length_b     7.13519
_cell_length_c     10.37372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.25093
_cell_volume       252.01994
_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
  Li1 Li 0.50184 0.00368 0.00084 1.00000
  Li2 Li 0.49816 0.99632 0.50084 1.00000
  Pr1 Pr 0.88863 0.77725 0.79802 1.00000
  Pr2 Pr 0.12441 0.24883 0.68504 1.00000
  Pr3 Pr 0.11137 0.22275 0.29802 1.00000
  Pr4 Pr 0.87559 0.75117 0.18504 1.00000
  Bi1 Bi 0.81300 0.62600 0.49173 1.00000
  Bi2 Bi 0.18700 0.37400 0.99173 1.00000
  O1 O 0.35523 0.71047 0.00849 1.00000
  O2 O 0.71207 0.42413 0.81801 1.00000
  O3 O 0.50617 0.01235 0.80431 1.00000
  O4 O 0.30279 0.60558 0.63989 1.00000
  O5 O 0.97086 0.94172 0.57763 1.00000
  O6 O 0.64477 0.28953 0.50849 1.00000
  O7 O 0.28793 0.57587 0.31801 1.00000
  O8 O 0.49383 0.98765 0.30431 1.00000
  O9 O 0.69721 0.39442 0.13989 1.00000
  O10 O 0.02914 0.05828 0.07763 1.00000
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