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Na2LiSbSe4

Alexandria ALEX

Alex-ID: agm004762002 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Na2LiSbSe4
Alex-ID
agm004762002
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
203.72
ų
Cell a
6.8150
Å
Cell b
6.4424
Å
Cell c
6.4424
Å
α angle
73.75
°
β angle
58.07
°
γ angle
58.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiSbSe4
Na
2.00 · 25.0%
Li
1.00 · 12.5%
Sb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.7183
eV/atom
Corrected total energy
-28.3829
eV
Raw total energy
-28.3829
eV

Electronic Structure

Indirect band gap
1.2642
eV
Direct band gap
1.2822
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

NaLiSe NaSe2 NaSbSe2 Li2Se

Computed at

2022-07-16 23:14:24.336718

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: agm004762002).

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 agm004762002
data_agm004762002
_cell_length_a     6.81500
_cell_length_b     6.44238
_cell_length_c     6.44238
_cell_angle_alpha  73.75437
_cell_angle_beta   58.06753
_cell_angle_gamma  58.06753
_cell_volume       203.72245
_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 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.09082 0.36390 0.00000 1.00000
  Se2 Se 0.90918 1.00000 0.63610 1.00000
  Se3 Se 0.54528 0.00000 0.36390 1.00000
  Se4 Se 0.45472 0.63610 0.00000 1.00000
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