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Pr2BiO4F

Alexandria ALEX

Alex-ID: agm004770710 · Space group: C2/m (#12)

Basic Information

Formula
Pr2BiO4F
Alex-ID
agm004770710
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.39
ų
Cell a
3.5431
Å
Cell b
5.8733
Å
Cell c
7.1632
Å
α angle
61.90
°
β angle
75.68
°
γ angle
72.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2BiO4F
Pr
2.00 · 25.0%
Bi
1.00 · 12.5%
O
4.00 · 50.0%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-3.1147
eV/atom
Corrected total energy
-59.6194
eV
Raw total energy
-56.8103
eV

Electronic Structure

Indirect band gap
1.7035
eV
Direct band gap
1.7484
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_430_spg12

Decomposition

PrOF Pr3Bi5O12 Pr2O3

Computed at

2022-07-18 18:34:57.789488

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: agm004770710).

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 agm004770710
data_agm004770710
_cell_length_a     3.54313
_cell_length_b     5.87334
_cell_length_c     7.16324
_cell_angle_alpha  61.90025
_cell_angle_beta   75.68139
_cell_angle_gamma  72.44457
_cell_volume       124.38677
_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 0.81025 0.68274 0.69675 1.00000
  Pr2 Pr 0.18975 0.31726 0.30325 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17882 0.97138 0.67098 1.00000
  O2 O 0.36765 0.32842 0.93629 1.00000
  O3 O 0.82118 0.02862 0.32902 1.00000
  O4 O 0.63235 0.67158 0.06371 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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