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BaNaBi2

Alexandria ALEX

Alex-ID: agm005695815 · Space group: Pnma (#62)

Basic Information

Formula
BaNaBi2
Alex-ID
agm005695815
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
622.43
ų
Cell a
5.3711
Å
Cell b
9.4974
Å
Cell c
12.2018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaBi2
Ba
4.00 · 25.0%
Na
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.5447
eV/atom
Corrected total energy
-52.7293
eV
Raw total energy
-52.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

Ba2Bi3 NaBi BaNaBi

Computed at

2023-07-12 07:05:48.754205

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: agm005695815).

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 agm005695815
data_agm005695815
_cell_length_a     5.37111
_cell_length_b     9.49739
_cell_length_c     12.20176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.43070
_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 0.75000 0.87520 0.13186 1.00000
  Ba2 Ba 0.25000 0.12480 0.86814 1.00000
  Ba3 Ba 0.75000 0.37520 0.36814 1.00000
  Ba4 Ba 0.25000 0.62480 0.63186 1.00000
  Na1 Na 0.25000 0.48408 0.10260 1.00000
  Na2 Na 0.25000 0.98408 0.39740 1.00000
  Na3 Na 0.75000 0.51592 0.89740 1.00000
  Na4 Na 0.75000 0.01592 0.60260 1.00000
  Bi1 Bi 0.75000 0.83978 0.82137 1.00000
  Bi2 Bi 0.25000 0.16022 0.17863 1.00000
  Bi3 Bi 0.75000 0.33978 0.67863 1.00000
  Bi4 Bi 0.25000 0.66022 0.32137 1.00000
  Bi5 Bi 0.75000 0.76141 0.42602 1.00000
  Bi6 Bi 0.25000 0.73859 0.92602 1.00000
  Bi7 Bi 0.75000 0.26141 0.07398 1.00000
  Bi8 Bi 0.25000 0.23859 0.57398 1.00000
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