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Ba2NiBi6

Alexandria ALEX

Alex-ID: agm097127080 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2NiBi6
Alex-ID
agm097127080
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.77
ų
Cell a
5.3630
Å
Cell b
5.3630
Å
Cell c
10.1446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NiBi6
Ba
2.00 · 22.2%
Ni
1.00 · 11.1%
Bi
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-36.0867
eV
Raw total energy
-36.0867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

BaBi2 NiBi2

Computed at

2025-04-07 02:21:54

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: agm097127080).

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 agm097127080
data_agm097127080
_cell_length_a     5.36295
_cell_length_b     5.36295
_cell_length_c     10.14458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.77095
_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
  Ba1 Ba 0.00000 0.00000 0.74997 1.00000
  Ba2 Ba 0.00000 0.00000 0.25003 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.72215 1.00000
  Bi2 Bi 0.50000 0.50000 0.27785 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.50000 0.50000 1.00000
  Bi5 Bi 0.50000 0.00000 0.00000 1.00000
  Bi6 Bi 0.50000 0.00000 0.50000 1.00000
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