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NaTl(BiSe2)2

Alexandria ALEX

Alex-ID: agm032851210 · Space group: P2/m (#10)

Basic Information

Formula
NaTl(BiSe2)2
Alex-ID
agm032851210
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.04
ų
Cell a
7.4126
Å
Cell b
4.2810
Å
Cell c
7.8085
Å
α angle
90.00
°
β angle
108.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl(BiSe2)2
Na
1.00 · 12.5%
Tl
1.00 · 12.5%
Bi
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.5850
eV/atom
Corrected total energy
-30.0894
eV
Raw total energy
-30.0894
eV

Electronic Structure

Indirect band gap
0.2233
eV
Direct band gap
0.2233
eV
DOS at Fermi level
0.0625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

TlBiSe2 NaBiSe2

Computed at

2025-02-05 15:54:08

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: agm032851210).

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 agm032851210
data_agm032851210
_cell_length_a     7.41264
_cell_length_b     4.28096
_cell_length_c     7.80852
_cell_angle_alpha  90.00000
_cell_angle_beta   108.45762
_cell_angle_gamma  90.00000
_cell_volume       235.04246
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75325 0.00000 0.27291 1.00000
  Se2 Se 0.24675 0.00000 0.72709 1.00000
  Se3 Se 0.26292 0.50000 0.27537 1.00000
  Se4 Se 0.73708 0.50000 0.72463 1.00000
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