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Pa2BO8

Alexandria ALEX

Alex-ID: agm005962800 · Space group: C2/m (#12)

Basic Information

Formula
Pa2BO8
Alex-ID
agm005962800
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.80
ų
Cell a
4.8804
Å
Cell b
5.6066
Å
Cell c
5.6066
Å
α angle
91.39
°
β angle
98.61
°
γ angle
98.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BO8
Pa
2.00 · 18.2%
B
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.4470
eV/atom
Formation energy
-2.8452
eV/atom
Corrected total energy
-96.6382
eV
Raw total energy
-91.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.4332
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_1053_spg12

Decomposition

PaO6 PaBO4 Pa2O5

Computed at

2023-09-24 18:30:34

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: agm005962800).

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 agm005962800
data_agm005962800
_cell_length_a     4.88041
_cell_length_b     5.60657
_cell_length_c     5.60657
_cell_angle_alpha  91.38503
_cell_angle_beta   98.60708
_cell_angle_gamma  98.60707
_cell_volume       149.80299
_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 0.50000 0.29136 0.70862 1.00000
  Pa2 Pa 0.50000 0.70862 0.29136 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  O1 O 0.42742 0.88933 0.67043 1.00000
  O2 O 0.42742 0.67043 0.88933 1.00000
  O3 O 0.75716 0.56986 0.56986 1.00000
  O4 O 1.00000 0.84141 0.15859 1.00000
  O5 O 0.00000 0.15859 0.84141 1.00000
  O6 O 0.24283 0.43013 0.43013 1.00000
  O7 O 0.57258 0.32954 0.11072 1.00000
  O8 O 0.57258 0.11072 0.32954 1.00000
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