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PaBiBO6

Alexandria ALEX

Alex-ID: agm005093229 · Space group: P1 (#1)

Basic Information

Formula
PaBiBO6
Alex-ID
agm005093229
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.95
ų
Cell a
6.1047
Å
Cell b
5.9315
Å
Cell c
4.9144
Å
α angle
92.05
°
β angle
92.38
°
γ angle
47.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBiBO6
Pa
1.00 · 11.1%
Bi
1.00 · 11.1%
B
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
-2.6689
eV/atom
Corrected total energy
-73.8268
eV
Raw total energy
-69.6130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_178_spg1

Decomposition

Bi(BO2)3 PaBO4 PaBiO4 PaO6

Computed at

2022-08-11 17:56:45.145891

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: agm005093229).

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 agm005093229
data_agm005093229
_cell_length_a     6.10467
_cell_length_b     5.93155
_cell_length_c     4.91440
_cell_angle_alpha  92.04995
_cell_angle_beta   92.37919
_cell_angle_gamma  47.91515
_cell_volume       131.94553
_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
  Pa1 Pa 0.66439 0.69876 0.51095 1.00000
  Bi1 Bi 0.00239 0.96507 0.97857 1.00000
  B1 B 0.52087 0.33802 0.43012 1.00000
  O1 O 0.92646 0.34242 0.24831 1.00000
  O2 O 0.32646 0.95239 0.77880 1.00000
  O3 O 0.63985 0.33528 0.68176 1.00000
  O4 O 0.96958 0.66137 0.75615 1.00000
  O5 O 0.34360 0.62496 0.31354 1.00000
  O6 O 0.60617 0.08177 0.30170 1.00000
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