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La6Se3S2N

Alexandria ALEX

Alex-ID: agm004635697 · Space group: C2/m (#12)

Basic Information

Formula
La6Se3S2N
Alex-ID
agm004635697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.57
ų
Cell a
7.1759
Å
Cell b
7.1759
Å
Cell c
7.3195
Å
α angle
99.43
°
β angle
99.43
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Se3S2N
La
6.00 · 50.0%
Se
3.00 · 25.0%
S
2.00 · 16.7%
N
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-2.0712
eV/atom
Corrected total energy
-81.0980
eV
Raw total energy
-79.7711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3SN2 La5Se4S La5SeS4

Computed at

2022-06-28 09:05:37.212792

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: agm004635697).

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 agm004635697
data_agm004635697
_cell_length_a     7.17593
_cell_length_b     7.17593
_cell_length_c     7.31949
_cell_angle_alpha  99.42533
_cell_angle_beta   99.42533
_cell_angle_gamma  119.95561
_cell_volume       308.57158
_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 0.92781 0.61680 0.78269 1.00000
  La2 La 0.76292 0.76292 0.22106 1.00000
  La3 La 0.07219 0.38320 0.21731 1.00000
  La4 La 0.61680 0.92781 0.78269 1.00000
  La5 La 0.23708 0.23708 0.77894 1.00000
  La6 La 0.38320 0.07219 0.21731 1.00000
  Se1 Se 0.17282 0.82718 0.50000 1.00000
  Se2 Se 0.82718 0.17282 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33406 0.66594 0.00000 1.00000
  S2 S 0.66594 0.33406 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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