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NaLi2(BiSe2)3

Alexandria ALEX

Alex-ID: agm004604841 · Space group: C2/m (#12)

Basic Information

Formula
NaLi2(BiSe2)3
Alex-ID
agm004604841
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.68
ų
Cell a
4.1804
Å
Cell b
8.3508
Å
Cell c
9.2777
Å
α angle
102.49
°
β angle
103.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2(BiSe2)3
Na
1.00 · 8.3%
Li
2.00 · 16.7%
Bi
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7223
eV/atom
Corrected total energy
-46.4007
eV
Raw total energy
-46.4007
eV

Electronic Structure

Indirect band gap
1.3331
eV
Direct band gap
1.3528
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiBiSe2 NaBiSe2

Computed at

2022-06-27 17:36:38.919408

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: agm004604841).

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 agm004604841
data_agm004604841
_cell_length_a     4.18040
_cell_length_b     8.35080
_cell_length_c     9.27771
_cell_angle_alpha  102.49088
_cell_angle_beta   103.02010
_cell_angle_gamma  90.00000
_cell_volume       307.68213
_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 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.83384 0.67186 0.66769 1.00000
  Li2 Li 0.16616 0.32814 0.33231 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83326 0.16833 0.66652 1.00000
  Bi3 Bi 0.16674 0.83167 0.33348 1.00000
  Se1 Se 0.33064 0.90685 0.66128 1.00000
  Se2 Se 0.66973 0.58238 0.33946 1.00000
  Se3 Se 0.66936 0.09315 0.33872 1.00000
  Se4 Se 0.00562 0.25538 0.01123 1.00000
  Se5 Se 0.99438 0.74462 0.98877 1.00000
  Se6 Se 0.33027 0.41762 0.66054 1.00000
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