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LaSN

Alexandria ALEX

Alex-ID: agm005609391 · Space group: P2_1/c (#14)

Basic Information

Formula
LaSN
Alex-ID
agm005609391
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
303.34
ų
Cell a
4.0836
Å
Cell b
8.2940
Å
Cell c
9.2014
Å
α angle
103.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSN
La
4.00 · 33.3%
S
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-1.7066
eV/atom
Corrected total energy
-88.5085
eV
Raw total energy
-85.8546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
6.9504
Total magnetisation
0.0097
μB

Additional Information

Prototype ID

ABC_9473_spg14

Decomposition

La3S3N N2

Computed at

2023-06-18 04:10:21.622667

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: agm005609391).

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 agm005609391
data_agm005609391
_cell_length_a     4.08360
_cell_length_b     8.29405
_cell_length_c     9.20138
_cell_angle_alpha  103.25842
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99999
_cell_volume       303.34019
_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 0.75381 0.41625 0.66192 1.00000
  La2 La 0.25381 0.08375 0.33808 1.00000
  La3 La 0.24619 0.58375 0.33808 1.00000
  La4 La 0.74619 0.91625 0.66192 1.00000
  S1 S 0.74898 0.33248 0.33323 1.00000
  S2 S 0.24898 0.16752 0.66677 1.00000
  S3 S 0.25102 0.66752 0.66677 1.00000
  S4 S 0.75102 0.83248 0.33323 1.00000
  N1 N 0.55979 0.98590 0.94217 1.00000
  N2 N 0.05979 0.51410 0.05783 1.00000
  N3 N 0.44021 0.01410 0.05783 1.00000
  N4 N 0.94021 0.48590 0.94217 1.00000
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