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La3Ce2Se5

Alexandria ALEX

Alex-ID: agm044872826 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2Se5
Alex-ID
agm044872826
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.83
ų
Cell a
7.4026
Å
Cell b
7.4026
Å
Cell c
10.4977
Å
α angle
61.75
°
β angle
118.25
°
γ angle
146.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2Se5
La
3.00 · 30.0%
Ce
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.9236
eV/atom
Corrected total energy
-63.3392
eV
Raw total energy
-63.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
15.4986
Total magnetisation
2.1792
μB

Additional Information

Prototype ID

A2B3C5_273_spg12

Decomposition

LaCe4Se5 La3CeSe4

Computed at

2024-12-06 05:27:40

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: agm044872826).

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 agm044872826
data_agm044872826
_cell_length_a     7.40257
_cell_length_b     7.40257
_cell_length_c     10.49775
_cell_angle_alpha  61.75373
_cell_angle_beta   118.24627
_cell_angle_gamma  146.52646
_cell_volume       275.83012
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.79798 0.20202 0.20169 1.00000
  La3 La 0.20202 0.79798 0.79831 1.00000
  Ce1 Ce 0.59969 0.40031 0.40326 1.00000
  Ce2 Ce 0.40031 0.59969 0.59674 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.40152 0.59848 0.10431 1.00000
  Se3 Se 0.59848 0.40152 0.89569 1.00000
  Se4 Se 0.19791 0.80209 0.30511 1.00000
  Se5 Se 0.80209 0.19791 0.69489 1.00000
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