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NaLi2Bi3

Alexandria ALEX

Alex-ID: agm071674009 · Space group: P6/mmm (#191)

Basic Information

Formula
NaLi2Bi3
Alex-ID
agm071674009
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
175.25
ų
Cell a
6.5751
Å
Cell b
6.5751
Å
Cell c
4.6806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2Bi3
Na
1.00 · 16.7%
Li
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.2678
eV/atom
Corrected total energy
-18.3966
eV
Raw total energy
-18.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

NaLi4Bi5 NaBi

Computed at

2024-09-13 13:48:40.498042

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: agm071674009).

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 agm071674009
data_agm071674009
_cell_length_a     6.57514
_cell_length_b     6.57514
_cell_length_c     4.68064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.24506
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.66667 0.33333 0.00000 1.00000
  Li2 Li 0.33333 0.66667 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
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