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LaS2NO8

Alexandria ALEX

Alex-ID: agm005225717 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
LaS2NO8
Alex-ID
agm005225717
Elements
4
Sites
24
Space group
Pc (#7)
Crystal system
monoclinic
Volume
377.46
ų
Cell a
9.1146
Å
Cell b
5.8616
Å
Cell c
9.0265
Å
α angle
51.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaS2NO8
La
2.00 · 8.3%
S
4.00 · 16.7%
N
2.00 · 8.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
-2.1417
eV/atom
Corrected total energy
-173.0025
eV
Raw total energy
-159.1120
eV

Electronic Structure

Indirect band gap
1.2144
eV
Direct band gap
1.2218
eV
DOS at Fermi level
-0.0196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1032_spg7

Decomposition

SO3 N2O La2(SO4)3

Computed at

2023-05-10 02:43:16.238515

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: agm005225717).

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 agm005225717
data_agm005225717
_cell_length_a     9.11460
_cell_length_b     5.86159
_cell_length_c     9.02654
_cell_angle_alpha  51.50771
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.45501
_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 0.44741 0.96856 0.76802 1.00000
  La2 La 0.55259 0.96856 0.26802 1.00000
  S1 S 0.34169 0.50219 0.22055 1.00000
  S2 S 0.65831 0.50219 0.72055 1.00000
  S3 S 0.20996 0.61190 0.61633 1.00000
  S4 S 0.79004 0.61190 0.11633 1.00000
  N1 N 0.14068 0.92892 0.21780 1.00000
  N2 N 0.85932 0.92892 0.71780 1.00000
  O1 O 0.41936 0.30486 0.40376 1.00000
  O2 O 0.58064 0.30486 0.90376 1.00000
  O3 O 0.18258 0.51302 0.24066 1.00000
  O4 O 0.81742 0.51302 0.74066 1.00000
  O5 O 0.37814 0.41258 0.10023 1.00000
  O6 O 0.62186 0.41258 0.60023 1.00000
  O7 O 0.40660 0.80616 0.10992 1.00000
  O8 O 0.59340 0.80616 0.60992 1.00000
  O9 O 0.02689 0.91441 0.27294 1.00000
  O10 O 0.97311 0.91441 0.77294 1.00000
  O11 O 0.27336 0.30489 0.72570 1.00000
  O12 O 0.72664 0.30489 0.22570 1.00000
  O13 O 0.26336 0.73714 0.71219 1.00000
  O14 O 0.73664 0.73714 0.21219 1.00000
  O15 O 0.70407 0.79437 0.91990 1.00000
  O16 O 0.29593 0.79437 0.41990 1.00000
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