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LaCrS3

Alexandria ALEX

Alex-ID: agm005243687 · Space group: Pnma (#62)

Basic Information

Formula
LaCrS3
Alex-ID
agm005243687
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
396.17
ų
Cell a
3.8274
Å
Cell b
7.8788
Å
Cell c
13.1377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCrS3
La
4.00 · 20.0%
Cr
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8589
eV/atom
Corrected total energy
-144.9105
eV
Raw total energy
-136.9489
eV

Electronic Structure

Indirect band gap
0.0700
eV
Direct band gap
0.0700
eV
DOS at Fermi level
0.6905
Total magnetisation
12.0038
μB

Additional Information

Prototype ID

ABC3_4790_spg62

Decomposition

LaCrS3

Computed at

2023-05-08 14:22:46.086980

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: agm005243687).

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 agm005243687
data_agm005243687
_cell_length_a     3.82741
_cell_length_b     7.87878
_cell_length_c     13.13772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.17195
_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 0.25000 0.58690 0.32847 1.00000
  La2 La 0.75000 0.41310 0.67153 1.00000
  La3 La 0.25000 0.08690 0.17153 1.00000
  La4 La 0.75000 0.91310 0.82847 1.00000
  Cr1 Cr 0.25000 0.83838 0.55248 1.00000
  Cr2 Cr 0.75000 0.16162 0.44752 1.00000
  Cr3 Cr 0.25000 0.33838 0.94752 1.00000
  Cr4 Cr 0.75000 0.66162 0.05248 1.00000
  S1 S 0.25000 0.98885 0.39570 1.00000
  S2 S 0.75000 0.01115 0.60430 1.00000
  S3 S 0.25000 0.48885 0.10430 1.00000
  S4 S 0.75000 0.51115 0.89570 1.00000
  S5 S 0.25000 0.83666 0.99462 1.00000
  S6 S 0.75000 0.16334 0.00538 1.00000
  S7 S 0.25000 0.33666 0.50538 1.00000
  S8 S 0.75000 0.66334 0.49462 1.00000
  S9 S 0.75000 0.80425 0.21297 1.00000
  S10 S 0.25000 0.19575 0.78703 1.00000
  S11 S 0.75000 0.30425 0.28703 1.00000
  S12 S 0.25000 0.69575 0.71297 1.00000
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