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La4S3N2

Alexandria ALEX

Alex-ID: agm005642186 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La4S3N2
Alex-ID
agm005642186
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
427.94
ų
Cell a
6.5298
Å
Cell b
8.2230
Å
Cell c
8.2230
Å
α angle
75.76
°
β angle
90.54
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4S3N2
La
8.00 · 44.4%
S
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.2471
eV/atom
Corrected total energy
-136.4423
eV
Raw total energy
-132.4615
eV

Electronic Structure

Indirect band gap
1.7838
eV
Direct band gap
1.8536
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

La4S3N2

Computed at

2023-06-30 22:44:24.067069

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: agm005642186).

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 agm005642186
data_agm005642186
_cell_length_a     6.52983
_cell_length_b     8.22304
_cell_length_c     8.22304
_cell_angle_alpha  75.76205
_cell_angle_beta   90.53871
_cell_angle_gamma  90.53869
_cell_volume       427.94336
_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
  La1 La 0.46549 0.94556 0.29980 1.00000
  La2 La 0.03451 0.70020 0.05444 1.00000
  La3 La 0.53451 0.05444 0.70020 1.00000
  La4 La 0.96549 0.29980 0.94556 1.00000
  La5 La 0.06709 0.25782 0.42170 1.00000
  La6 La 0.43291 0.57830 0.74218 1.00000
  La7 La 0.93291 0.74218 0.57830 1.00000
  La8 La 0.56709 0.42170 0.25782 1.00000
  S1 S 0.97615 0.98794 0.24802 1.00000
  S2 S 0.52385 0.75198 0.01206 1.00000
  S3 S 0.02385 0.01206 0.75198 1.00000
  S4 S 0.47615 0.24802 0.98794 1.00000
  S5 S 0.25000 0.59796 0.40204 1.00000
  S6 S 0.75000 0.40204 0.59796 1.00000
  N1 N 0.41247 0.17055 0.42270 1.00000
  N2 N 0.08753 0.57730 0.82945 1.00000
  N3 N 0.58753 0.82945 0.57730 1.00000
  N4 N 0.91247 0.42270 0.17055 1.00000
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