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PaB3

Alexandria ALEX

Alex-ID: agm003296372 · Space group: R-3m (#166)

Basic Information

Formula
PaB3
Alex-ID
agm003296372
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.89
ų
Cell a
4.3678
Å
Cell b
4.3678
Å
Cell c
9.4720
Å
α angle
90.04
°
β angle
103.30
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaB3
Pa
3.00 · 25.0%
B
9.00 · 75.0%

Energy & Stability

Energy above hull
0.4872
eV/atom
Formation energy
-0.1535
eV/atom
Corrected total energy
-90.4354
eV
Raw total energy
-90.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7038
Total magnetisation
0.6788
μB

Additional Information

Prototype ID

AB3_1734_spg166

Decomposition

PaB4 PaB2

Computed at

2022-01-17 09:00:24.745775

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: agm003296372).

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 agm003296372
data_agm003296372
_cell_length_a     4.36782
_cell_length_b     4.36782
_cell_length_c     9.47200
_cell_angle_alpha  90.03874
_cell_angle_beta   103.29964
_cell_angle_gamma  119.97778
_cell_volume       150.89268
_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 0.23976 0.11937 0.35913 1.00000
  Pa2 Pa 0.76024 0.88063 0.64087 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  B1 B 0.57703 0.97273 0.18106 1.00000
  B2 B 0.20833 0.60402 0.18106 1.00000
  B3 B 0.57767 0.60437 0.18204 1.00000
  B4 B 0.00000 0.50000 0.50000 1.00000
  B5 B 0.18848 0.59457 0.78306 1.00000
  B6 B 0.81152 0.40543 0.21694 1.00000
  B7 B 0.79167 0.39598 0.81894 1.00000
  B8 B 0.42297 0.02727 0.81894 1.00000
  B9 B 0.42233 0.39563 0.81796 1.00000
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