Navigation

HEAS Data Platform · Materials Science Database

La5(AlS6)2

Alexandria ALEX

Alex-ID: agm003370232 · Space group: C2/m (#12)

Basic Information

Formula
La5(AlS6)2
Alex-ID
agm003370232
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.13
ų
Cell a
7.0637
Å
Cell b
8.6292
Å
Cell c
9.0950
Å
α angle
105.33
°
β angle
90.00
°
γ angle
114.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(AlS6)2
La
5.00 · 26.3%
Al
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-2.0076
eV/atom
Corrected total energy
-119.8012
eV
Raw total energy
-111.8396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.7137
Total magnetisation
2.3575
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

LaS2 La3Al5S12 La9Al5S21

Computed at

2022-02-06 12:38:49.052626

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: agm003370232).

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 agm003370232
data_agm003370232
_cell_length_a     7.06374
_cell_length_b     8.62921
_cell_length_c     9.09499
_cell_angle_alpha  105.32697
_cell_angle_beta   90.00000
_cell_angle_gamma  114.16038
_cell_volume       484.12752
_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 0.30478 0.60957 0.64798 1.00000
  La2 La 0.31346 0.62691 0.16411 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.68654 0.37309 0.83589 1.00000
  La5 La 0.69522 0.39043 0.35202 1.00000
  Al1 Al 0.73721 1.00000 0.00000 1.00000
  Al2 Al 0.26279 0.00000 0.00000 1.00000
  S1 S 0.00229 0.00457 0.17617 1.00000
  S2 S 0.08642 0.68229 0.92100 1.00000
  S3 S 0.59587 0.68229 0.92100 1.00000
  S4 S 0.09685 0.69746 0.42646 1.00000
  S5 S 0.60061 0.69746 0.42646 1.00000
  S6 S 0.49764 0.99528 0.80991 1.00000
  S7 S 0.50236 0.00472 0.19009 1.00000
  S8 S 0.90315 0.30254 0.57354 1.00000
  S9 S 0.39939 0.30254 0.57354 1.00000
  S10 S 0.91358 0.31771 0.07900 1.00000
  S11 S 0.40413 0.31771 0.07900 1.00000
  S12 S 0.99771 0.99543 0.82383 1.00000
Get direct link