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La2CeS3

Alexandria ALEX

Alex-ID: agm015058684 · Space group: C2/m (#12)

Basic Information

Formula
La2CeS3
Alex-ID
agm015058684
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.76
ų
Cell a
7.1229
Å
Cell b
7.1229
Å
Cell c
7.1427
Å
α angle
80.40
°
β angle
80.40
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeS3
La
4.00 · 33.3%
Ce
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-2.4534
eV/atom
Corrected total energy
-85.7826
eV
Raw total energy
-81.8019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.3050
Total magnetisation
1.6681
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

La3CeS4 CeS

Computed at

2024-11-13 18:13:26.669473

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: agm015058684).

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 agm015058684
data_agm015058684
_cell_length_a     7.12294
_cell_length_b     7.12294
_cell_length_c     7.14267
_cell_angle_alpha  80.39659
_cell_angle_beta   80.39659
_cell_angle_gamma  120.02845
_cell_volume       295.75605
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.16489 0.83511 0.00000 1.00000
  La4 La 0.83511 0.16489 0.00000 1.00000
  Ce1 Ce 0.33334 0.66666 0.50000 1.00000
  Ce2 Ce 0.66666 0.33334 0.50000 1.00000
  S1 S 0.25704 0.25704 0.74316 1.00000
  S2 S 0.74296 0.74296 0.25684 1.00000
  S3 S 0.91836 0.58030 0.74500 1.00000
  S4 S 0.58030 0.91836 0.74500 1.00000
  S5 S 0.41970 0.08164 0.25500 1.00000
  S6 S 0.08164 0.41970 0.25500 1.00000
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