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LaErS3

Alexandria ALEX

Alex-ID: agm003710102 · Space group: C2/m (#12)

Basic Information

Formula
LaErS3
Alex-ID
agm003710102
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.19
ų
Cell a
3.9773
Å
Cell b
7.5674
Å
Cell c
8.6559
Å
α angle
87.90
°
β angle
90.00
°
γ angle
105.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErS3
La
2.00 · 20.0%
Er
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-2.4832
eV/atom
Corrected total energy
-68.5771
eV
Raw total energy
-64.5963
eV

Electronic Structure

Indirect band gap
0.7323
eV
Direct band gap
0.9468
eV
DOS at Fermi level
-0.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1586_spg12

Decomposition

La(ErS2)3 La2S3

Computed at

2022-05-02 03:25:12.969355

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: agm003710102).

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 agm003710102
data_agm003710102
_cell_length_a     3.97734
_cell_length_b     7.56743
_cell_length_c     8.65590
_cell_angle_alpha  87.90041
_cell_angle_beta   90.00000
_cell_angle_gamma  105.23588
_cell_volume       251.18954
_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 0.61493 0.22986 0.41089 1.00000
  La2 La 0.38506 0.77012 0.58910 1.00000
  Er1 Er 0.82821 0.65643 0.13579 1.00000
  Er2 Er 0.17177 0.34355 0.86420 1.00000
  S1 S 0.96313 0.92627 0.33574 1.00000
  S2 S 0.03686 0.07371 0.66424 1.00000
  S3 S 0.35637 0.71274 0.93657 1.00000
  S4 S 0.64362 0.28724 0.06342 1.00000
  S5 S 0.25588 0.51177 0.33450 1.00000
  S6 S 0.74411 0.48821 0.66549 1.00000
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