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Pa2BiSb

Alexandria ALEX

Alex-ID: agm003632136 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa2BiSb
Alex-ID
agm003632136
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
241.52
ų
Cell a
4.0948
Å
Cell b
4.0948
Å
Cell c
16.6322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BiSb
Pa
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.1618
eV/atom
Corrected total energy
-55.2960
eV
Raw total energy
-55.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.7816
Total magnetisation
4.0437
μB

Additional Information

Prototype ID

ABC2_64_spg194

Decomposition

Pa3Sb4 Pa3Sb PaBi2

Computed at

2022-04-15 00:04:25.085544

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: agm003632136).

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 agm003632136
data_agm003632136
_cell_length_a     4.09484
_cell_length_b     4.09484
_cell_length_c     16.63216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.51972
_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 0.66667 0.33333 0.88135 1.00000
  Pa2 Pa 0.66667 0.33333 0.61865 1.00000
  Pa3 Pa 0.33333 0.66667 0.38135 1.00000
  Pa4 Pa 0.33333 0.66667 0.11865 1.00000
  Bi1 Bi 0.00000 0.00000 0.75000 1.00000
  Bi2 Bi 0.00000 0.00000 0.25000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
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