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LaHS

Alexandria ALEX

Alex-ID: agm074643055 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
LaHS
Alex-ID
agm074643055
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
164.66
ų
Cell a
10.6237
Å
Cell b
10.6237
Å
Cell c
3.9832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHS
La
3.00 · 33.3%
H
3.00 · 33.3%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-1.8316
eV/atom
Corrected total energy
-53.3679
eV
Raw total energy
-51.3775
eV

Electronic Structure

Indirect band gap
2.4001
eV
Direct band gap
2.6311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7482_spg8

Decomposition

LaHS

Computed at

2025-01-02 13:24:23

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: agm074643055).

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 agm074643055
data_agm074643055
_cell_length_a     10.62371
_cell_length_b     10.62371
_cell_length_c     3.98317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.51376
_cell_volume       164.66115
_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 0.97104 0.02896 0.50000 1.00000
  La2 La 0.30410 0.69590 0.50000 1.00000
  La3 La 0.13757 0.86243 0.00000 1.00000
  H1 H 0.41424 0.58576 0.50000 1.00000
  H2 H 0.24772 0.75228 0.00000 1.00000
  H3 H 0.08165 0.91835 0.50000 1.00000
  S1 S 0.52622 0.47378 0.00000 1.00000
  S2 S 0.85980 0.14020 0.00000 1.00000
  S3 S 0.69304 0.30696 0.50000 1.00000
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