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Na2LiSeBr

Alexandria ALEX

Alex-ID: agm001662087 · Space group: P4/mmm (#123)

Basic Information

Formula
Na2LiSeBr
Alex-ID
agm001662087
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
144.55
ų
Cell a
5.5204
Å
Cell b
5.5204
Å
Cell c
4.7432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiSeBr
Na
2.00 · 40.0%
Se
1.00 · 20.0%
Br
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-1.1595
eV/atom
Corrected total energy
-15.5127
eV
Raw total energy
-15.5127
eV

Electronic Structure

Indirect band gap
2.6934
eV
Direct band gap
2.6934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

NaLiSe NaBr

Computed at

2020-03-17 13:29:07

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: agm001662087).

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 agm001662087
data_agm001662087
_cell_length_a     5.52045
_cell_length_b     5.52045
_cell_length_c     4.74319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.55033
_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 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
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