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NaLaSBr

Alexandria ALEX

Alex-ID: agm005197087 · Space group: R3m (#160)

Basic Information

Formula
NaLaSBr
Alex-ID
agm005197087
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
109.20
ų
Cell a
4.1028
Å
Cell b
4.1026
Å
Cell c
7.8567
Å
α angle
89.98
°
β angle
105.14
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaSBr
Na
1.00 · 25.0%
La
1.00 · 25.0%
S
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
-1.7971
eV/atom
Corrected total energy
-19.2353
eV
Raw total energy
-18.5718
eV

Electronic Structure

Indirect band gap
0.3774
eV
Direct band gap
0.6524
eV
DOS at Fermi level
-0.1112
Total magnetisation
1.0014
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

NaBr LaS

Computed at

2022-07-10 14:45:25.093347

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: agm005197087).

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 agm005197087
data_agm005197087
_cell_length_a     4.10283
_cell_length_b     4.10260
_cell_length_c     7.85667
_cell_angle_alpha  89.98095
_cell_angle_beta   105.13955
_cell_angle_gamma  120.00154
_cell_volume       109.20109
_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 0.11117 0.95327 0.08018 1.00000
  La1 La 0.49258 0.14435 0.65198 1.00000
  S1 S 0.30721 0.55150 0.87402 1.00000
  Br1 Br 0.96695 0.38167 0.36347 1.00000
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