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NaLa2S3

Alexandria ALEX

Alex-ID: agm005648484 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaLa2S3
Alex-ID
agm005648484
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
310.99
ų
Cell a
4.1597
Å
Cell b
4.1597
Å
Cell c
20.7542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa2S3
Na
2.00 · 16.7%
La
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-2.2603
eV/atom
Corrected total energy
-74.2363
eV
Raw total energy
-70.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
4.0642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

NaLa3S4 NaLaS2

Computed at

2023-08-22 23:37:22.358028

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: agm005648484).

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 agm005648484
data_agm005648484
_cell_length_a     4.15966
_cell_length_b     4.15966
_cell_length_c     20.75418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.99427
_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 0.00000 0.25000 1.00000
  Na2 Na 0.00000 0.00000 0.75000 1.00000
  La1 La 0.33333 0.66667 0.91607 1.00000
  La2 La 0.66667 0.33333 0.08393 1.00000
  La3 La 0.66667 0.33333 0.41607 1.00000
  La4 La 0.33333 0.66667 0.58393 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.33333 0.66667 0.16046 1.00000
  S3 S 0.33333 0.66667 0.33954 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.66667 0.33333 0.66046 1.00000
  S6 S 0.66667 0.33333 0.83954 1.00000
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