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Pr3BiO

Alexandria ALEX

Alex-ID: agm003716632 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr3BiO
Alex-ID
agm003716632
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.53
ų
Cell a
4.9507
Å
Cell b
9.3349
Å
Cell c
9.7658
Å
α angle
139.51
°
β angle
90.00
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3BiO
Pr
6.00 · 60.0%
Bi
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-1.5222
eV/atom
Corrected total energy
-61.6036
eV
Raw total energy
-60.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
6.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1197_spg12

Decomposition

Pr5Bi3 Pr2O3 Pr

Computed at

2022-04-16 11:41:45.167442

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: agm003716632).

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 agm003716632
data_agm003716632
_cell_length_a     4.95066
_cell_length_b     9.33492
_cell_length_c     9.76580
_cell_angle_alpha  139.50887
_cell_angle_beta   90.00463
_cell_angle_gamma  105.36624
_cell_volume       267.52782
_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 0.11580 0.23092 0.54252 1.00000
  Pr2 Pr 0.64483 0.28965 0.84888 1.00000
  Pr3 Pr 0.12791 0.25614 0.09023 1.00000
  Pr4 Pr 0.88420 0.76908 0.45748 1.00000
  Pr5 Pr 0.87209 0.74386 0.90977 1.00000
  Pr6 Pr 0.35517 0.71035 0.15112 1.00000
  Bi1 Bi 0.39037 0.78074 0.69647 1.00000
  Bi2 Bi 0.60963 0.21926 0.30353 1.00000
  O1 O 0.11858 0.23719 0.80849 1.00000
  O2 O 0.88142 0.76281 0.19151 1.00000
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