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HEAS Data Platform · Materials Science Database

Pa4Ni3Bi8

Alexandria ALEX

Alex-ID: agm005707947 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pa4Ni3Bi8
Alex-ID
agm005707947
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
377.60
ų
Cell a
4.5651
Å
Cell b
4.5651
Å
Cell c
18.1193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Ni3Bi8
Pa
4.00 · 26.7%
Ni
3.00 · 20.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-90.2935
eV
Raw total energy
-90.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.9773
Total magnetisation
0.1537
μB

Additional Information

Prototype ID

A3B4C8_76_spg115

Decomposition

Pa2NiBi4 Pa3Ni3Bi4 Bi

Computed at

2023-06-29 18:56:13.754206

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: agm005707947).

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 agm005707947
data_agm005707947
_cell_length_a     4.56507
_cell_length_b     4.56507
_cell_length_c     18.11933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.60429
_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 0.50000 0.00000 0.39435 1.00000
  Pa2 Pa 0.50000 0.00000 0.89166 1.00000
  Pa3 Pa 0.00000 0.50000 0.10834 1.00000
  Pa4 Pa 0.00000 0.50000 0.60565 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.07792 1.00000
  Bi2 Bi 0.50000 0.00000 0.58452 1.00000
  Bi3 Bi 0.00000 0.50000 0.41548 1.00000
  Bi4 Bi 0.00000 0.50000 0.92208 1.00000
  Bi5 Bi 0.50000 0.50000 0.24868 1.00000
  Bi6 Bi 0.50000 0.50000 0.75132 1.00000
  Bi7 Bi 0.00000 0.00000 0.24826 1.00000
  Bi8 Bi 0.00000 0.00000 0.75174 1.00000
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