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PaBI

Alexandria ALEX

Alex-ID: agm005678086 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PaBI
Alex-ID
agm005678086
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.37
ų
Cell a
3.5353
Å
Cell b
3.5353
Å
Cell c
12.8513
Å
α angle
90.13
°
β angle
97.78
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBI
Pa
2.00 · 33.3%
B
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.5330
eV/atom
Corrected total energy
-38.6503
eV
Raw total energy
-38.6503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.3093
Total magnetisation
1.0226
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

PaB2 Pa PaI3

Computed at

2023-06-16 21:56:26.539269

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: agm005678086).

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 agm005678086
data_agm005678086
_cell_length_a     3.53531
_cell_length_b     3.53531
_cell_length_c     12.85130
_cell_angle_alpha  90.12557
_cell_angle_beta   97.77968
_cell_angle_gamma  119.99790
_cell_volume       137.36709
_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 0.90412 0.45086 0.35499 1.00000
  Pa2 Pa 0.09588 0.54914 0.64501 1.00000
  B1 B 0.33306 0.16652 0.49958 1.00000
  B2 B 0.66694 0.83348 0.50042 1.00000
  I1 I 0.55374 0.27959 0.83333 1.00000
  I2 I 0.44626 0.72041 0.16667 1.00000
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