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LaCe2Se3

Alexandria ALEX

Alex-ID: agm020126567 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2Se3
Alex-ID
agm020126567
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.89
ų
Cell a
7.3408
Å
Cell b
7.3408
Å
Cell c
7.3627
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2Se3
La
2.00 · 16.7%
Ce
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.8739
eV/atom
Corrected total energy
-77.0208
eV
Raw total energy
-77.0208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
25.3009
Total magnetisation
3.8170
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

LaCe4Se5 La3CeSe4

Computed at

2024-12-20 12:26:43

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: agm020126567).

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 agm020126567
data_agm020126567
_cell_length_a     7.34083
_cell_length_b     7.34083
_cell_length_c     7.36273
_cell_angle_alpha  80.42906
_cell_angle_beta   99.57094
_cell_angle_gamma  59.95840
_cell_volume       323.88995
_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 0.66650 0.66650 0.00000 1.00000
  La2 La 0.33350 0.33350 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.83184 0.83184 0.50000 1.00000
  Ce4 Ce 0.16816 0.16816 0.50000 1.00000
  Se1 Se 0.75586 0.24414 0.25551 1.00000
  Se2 Se 0.24414 0.75586 0.74449 1.00000
  Se3 Se 0.08461 0.58591 0.25415 1.00000
  Se4 Se 0.41409 0.91539 0.25415 1.00000
  Se5 Se 0.58591 0.08461 0.74585 1.00000
  Se6 Se 0.91539 0.41409 0.74585 1.00000
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