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LiLa5Si4N10O

Alexandria ALEX

Alex-ID: agm003227553 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiLa5Si4N10O
Alex-ID
agm003227553
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
291.13
ų
Cell a
5.7557
Å
Cell b
6.5682
Å
Cell c
8.3934
Å
α angle
102.99
°
β angle
107.46
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa5Si4N10O
Li
1.00 · 4.8%
La
5.00 · 23.8%
Si
4.00 · 19.0%
N
10.00 · 47.6%
O
1.00 · 4.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7099
eV/atom
Corrected total energy
-168.6344
eV
Raw total energy
-167.9321
eV

Electronic Structure

Indirect band gap
2.5286
eV
Direct band gap
2.5642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E10_0_spg1

Decomposition

LiLa5Si4N10O

Computed at

2021-12-09 18:37:04.786049

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: agm003227553).

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 agm003227553
data_agm003227553
_cell_length_a     5.75572
_cell_length_b     6.56824
_cell_length_c     8.39342
_cell_angle_alpha  102.98891
_cell_angle_beta   107.46415
_cell_angle_gamma  94.67997
_cell_volume       291.12527
_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
  Li1 Li 0.45296 0.99631 0.47141 1.00000
  La1 La 0.91223 0.13980 0.33698 1.00000
  La2 La 0.08768 0.84112 0.66512 1.00000
  La3 La 0.28079 0.73127 0.12703 1.00000
  La4 La 0.71417 0.27966 0.87246 1.00000
  La5 La 0.49440 0.48742 0.48810 1.00000
  Si1 Si 0.37986 0.20838 0.09575 1.00000
  Si2 Si 0.62173 0.79105 0.90883 1.00000
  Si3 Si 0.17446 0.35792 0.74376 1.00000
  Si4 Si 0.83065 0.64261 0.26177 1.00000
  N1 N 0.48392 0.99589 0.98648 1.00000
  N2 N 0.65037 0.39531 0.20260 1.00000
  N3 N 0.38259 0.58865 0.78370 1.00000
  N4 N 0.17415 0.30735 0.94247 1.00000
  N5 N 0.82728 0.70839 0.06754 1.00000
  N6 N 0.87396 0.38024 0.63557 1.00000
  N7 N 0.14111 0.65762 0.37445 1.00000
  N8 N 0.28545 0.16496 0.62036 1.00000
  N9 N 0.70032 0.81741 0.38696 1.00000
  N10 N 0.28346 0.13172 0.25162 1.00000
  O1 O 0.74846 0.87693 0.77706 1.00000
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