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La6Se3SN2

Alexandria ALEX

Alex-ID: agm004635696 · Space group: C2/m (#12)

Basic Information

Formula
La6Se3SN2
Alex-ID
agm004635696
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.70
ų
Cell a
6.9842
Å
Cell b
6.9842
Å
Cell c
7.3086
Å
α angle
99.20
°
β angle
99.20
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Se3SN2
La
6.00 · 50.0%
Se
3.00 · 25.0%
S
1.00 · 8.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.9021
eV/atom
Corrected total energy
-82.8945
eV
Raw total energy
-82.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.4428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3SN2 LaSe

Computed at

2022-06-28 06:00:42.009658

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: agm004635696).

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 agm004635696
data_agm004635696
_cell_length_a     6.98425
_cell_length_b     6.98425
_cell_length_c     7.30858
_cell_angle_alpha  99.20198
_cell_angle_beta   99.20198
_cell_angle_gamma  119.95177
_cell_volume       292.69619
_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 0.92993 0.57530 0.78900 1.00000
  La2 La 0.71475 0.71475 0.20756 1.00000
  La3 La 0.07007 0.42470 0.21100 1.00000
  La4 La 0.57530 0.92993 0.78900 1.00000
  La5 La 0.28525 0.28525 0.79244 1.00000
  La6 La 0.42470 0.07007 0.21100 1.00000
  Se1 Se 0.16000 0.84000 0.50000 1.00000
  Se2 Se 0.84000 0.16000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33242 0.66758 0.00000 1.00000
  N2 N 0.66758 0.33242 0.00000 1.00000
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