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Na2BiSe2

Alexandria ALEX

Alex-ID: agm003397643 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2BiSe2
Alex-ID
agm003397643
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
574.06
ų
Cell a
7.2393
Å
Cell b
7.6264
Å
Cell c
10.6694
Å
α angle
90.00
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BiSe2
Na
8.00 · 40.0%
Bi
4.00 · 20.0%
Se
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.6736
eV/atom
Corrected total energy
-67.4729
eV
Raw total energy
-67.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1813
eV
DOS at Fermi level
2.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1841_spg14

Decomposition

NaBiSe2 Na2Se Bi

Computed at

2022-02-11 05:29:10.727457

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: agm003397643).

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 agm003397643
data_agm003397643
_cell_length_a     7.23934
_cell_length_b     7.62640
_cell_length_c     10.66944
_cell_angle_alpha  90.00000
_cell_angle_beta   102.95578
_cell_angle_gamma  90.00000
_cell_volume       574.06495
_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 0.51458 0.25889 0.02923 1.00000
  Na2 Na 0.01458 0.24111 0.02923 1.00000
  Na3 Na 0.98542 0.75889 0.97077 1.00000
  Na4 Na 0.48542 0.74111 0.97077 1.00000
  Na5 Na 0.03566 0.67240 0.30584 1.00000
  Na6 Na 0.53566 0.82760 0.30584 1.00000
  Na7 Na 0.46434 0.17240 0.69416 1.00000
  Na8 Na 0.96434 0.32760 0.69416 1.00000
  Bi1 Bi 0.44490 0.31552 0.34877 1.00000
  Bi2 Bi 0.55510 0.68448 0.65123 1.00000
  Bi3 Bi 0.94490 0.18448 0.34877 1.00000
  Bi4 Bi 0.05510 0.81552 0.65123 1.00000
  Se1 Se 0.78349 0.96698 0.13375 1.00000
  Se2 Se 0.28349 0.53302 0.13375 1.00000
  Se3 Se 0.71651 0.46698 0.86625 1.00000
  Se4 Se 0.21651 0.03302 0.86625 1.00000
  Se5 Se 0.74693 0.53859 0.45617 1.00000
  Se6 Se 0.24693 0.96141 0.45617 1.00000
  Se7 Se 0.75307 0.03859 0.54383 1.00000
  Se8 Se 0.25307 0.46141 0.54383 1.00000
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