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Pa3Co3Bi4

Alexandria ALEX

Alex-ID: agm005682854 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Pa3Co3Bi4
Alex-ID
agm005682854
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
436.83
ų
Cell a
8.2790
Å
Cell b
8.2790
Å
Cell c
8.2790
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Co3Bi4
Pa
6.00 · 30.0%
Co
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3408
eV/atom
Corrected total energy
-137.5979
eV
Raw total energy
-137.5979
eV

Electronic Structure

Indirect band gap
0.4515
eV
Direct band gap
0.5633
eV
DOS at Fermi level
-2.1533
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Pa3Co3Bi4

Computed at

2023-06-29 08:08:58.917420

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: agm005682854).

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 agm005682854
data_agm005682854
_cell_length_a     8.27899
_cell_length_b     8.27899
_cell_length_c     8.27899
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       436.82738
_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 0.62500 0.75000 0.87500 1.00000
  Pa2 Pa 0.87500 0.25000 0.62500 1.00000
  Pa3 Pa 0.12500 0.37500 0.25000 1.00000
  Pa4 Pa 0.37500 0.12500 0.75000 1.00000
  Pa5 Pa 0.25000 0.87500 0.12500 1.00000
  Pa6 Pa 0.75000 0.62500 0.37500 1.00000
  Co1 Co 0.12500 0.75000 0.37500 1.00000
  Co2 Co 0.37500 0.25000 0.12500 1.00000
  Co3 Co 0.62500 0.87500 0.25000 1.00000
  Co4 Co 0.87500 0.62500 0.75000 1.00000
  Co5 Co 0.25000 0.37500 0.62500 1.00000
  Co6 Co 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 0.00000 0.00000 0.33254 1.00000
  Bi2 Bi 0.50000 0.33254 0.50000 1.00000
  Bi3 Bi 0.66746 0.16746 0.16746 1.00000
  Bi4 Bi 0.00000 0.00000 0.83254 1.00000
  Bi5 Bi 0.83254 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.83254 0.50000 1.00000
  Bi7 Bi 0.33254 0.50000 0.00000 1.00000
  Bi8 Bi 0.16746 0.66746 0.66746 1.00000
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