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LaCeSe2S

Alexandria ALEX

Alex-ID: agm020195150 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaCeSe2S
Alex-ID
agm020195150
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
279.95
ų
Cell a
7.2242
Å
Cell b
7.2242
Å
Cell c
9.7427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeSe2S
La
2.00 · 20.0%
Ce
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-2.0878
eV/atom
Corrected total energy
-64.8175
eV
Raw total energy
-63.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.7301
Total magnetisation
1.9151
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Ce2Se3 Ce2S3 La2Se3

Computed at

2025-03-07 20:13:42

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: agm020195150).

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 agm020195150
data_agm020195150
_cell_length_a     7.22421
_cell_length_b     7.22421
_cell_length_c     9.74274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.59326
_cell_volume       279.95054
_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 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.23924 0.76076 0.75000 1.00000
  Ce2 Ce 0.76076 0.23924 0.25000 1.00000
  Se1 Se 0.85034 0.14966 0.56822 1.00000
  Se2 Se 0.14966 0.85034 0.43178 1.00000
  Se3 Se 0.14966 0.85034 0.06822 1.00000
  Se4 Se 0.85034 0.14966 0.93178 1.00000
  S1 S 0.60280 0.39720 0.75000 1.00000
  S2 S 0.39720 0.60280 0.25000 1.00000
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