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Pa5Bi5Sb

Alexandria ALEX

Alex-ID: agm003674031 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pa5Bi5Sb
Alex-ID
agm003674031
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.32
ų
Cell a
6.2424
Å
Cell b
7.5882
Å
Cell c
8.8378
Å
α angle
107.04
°
β angle
90.00
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Bi5Sb
Pa
5.00 · 45.5%
Bi
5.00 · 45.5%
Sb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0821
eV/atom
Corrected total energy
-71.9232
eV
Raw total energy
-71.9232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.8037
Total magnetisation
2.7621
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Pa3Sb4 Pa3Sb PaBi2

Computed at

2022-04-09 16:52:17.784689

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: agm003674031).

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 agm003674031
data_agm003674031
_cell_length_a     6.24241
_cell_length_b     7.58819
_cell_length_c     8.83776
_cell_angle_alpha  107.04039
_cell_angle_beta   90.00000
_cell_angle_gamma  114.28803
_cell_volume       361.32038
_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 0.83091 0.66182 0.15778 1.00000
  Pa2 Pa 0.83689 0.67379 0.67334 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.16311 0.32621 0.32666 1.00000
  Pa5 Pa 0.16909 0.33818 0.84222 1.00000
  Bi1 Bi 0.66028 0.32057 0.34528 1.00000
  Bi2 Bi 0.65299 0.30597 0.80520 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.34701 0.69403 0.19480 1.00000
  Bi5 Bi 0.33972 0.67943 0.65472 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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