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HEAS Data Platform · Materials Science Database

PaNiBiO6

Alexandria ALEX

Alex-ID: agm062136972 · Space group: P-31c (#163)

Basic Information

Formula
PaNiBiO6
Alex-ID
agm062136972
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
240.90
ų
Cell a
5.3339
Å
Cell b
5.3339
Å
Cell c
9.7772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiBiO6
Pa
2.00 · 11.1%
Ni
2.00 · 11.1%
Bi
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-2.2800
eV/atom
Corrected total energy
-138.8654
eV
Raw total energy
-126.1099
eV

Electronic Structure

Indirect band gap
1.3770
eV
Direct band gap
1.3770
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.9729
μB

Additional Information

Prototype ID

ABCD6_750_spg15

Decomposition

NiO8 NiO PaBiO4

Computed at

2024-12-04 05:31:09

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: agm062136972).

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 agm062136972
data_agm062136972
_cell_length_a     5.33387
_cell_length_b     5.33387
_cell_length_c     9.77721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.89690
_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 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.25000 1.00000
  Ni2 Ni 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.66667 0.33333 0.25000 1.00000
  Bi2 Bi 0.33333 0.66667 0.75000 1.00000
  O1 O 0.66006 0.66662 0.13049 1.00000
  O2 O 0.00657 0.33994 0.13049 1.00000
  O3 O 0.33994 0.00657 0.63049 1.00000
  O4 O 0.99343 0.66006 0.86951 1.00000
  O5 O 0.33338 0.33994 0.36951 1.00000
  O6 O 0.00657 0.66662 0.36951 1.00000
  O7 O 0.66662 0.00657 0.86951 1.00000
  O8 O 0.66006 0.99343 0.36951 1.00000
  O9 O 0.99343 0.33338 0.63049 1.00000
  O10 O 0.33338 0.99343 0.13049 1.00000
  O11 O 0.66662 0.66006 0.63049 1.00000
  O12 O 0.33994 0.33338 0.86951 1.00000
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