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LaCe2Se3

Alexandria ALEX

Alex-ID: agm031812705 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaCe2Se3
Alex-ID
agm031812705
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.11
ų
Cell a
9.4879
Å
Cell b
9.4879
Å
Cell c
9.4879
Å
α angle
154.15
°
β angle
154.15
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2Se3
La
1.00 · 16.7%
Ce
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.8685
eV/atom
Corrected total energy
-38.4782
eV
Raw total energy
-38.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
13.7232
Total magnetisation
2.0223
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

LaCe4Se5 La3CeSe4

Computed at

2024-11-13 15:13:30.414350

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: agm031812705).

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 agm031812705
data_agm031812705
_cell_length_a     9.48790
_cell_length_b     9.48790
_cell_length_c     9.48790
_cell_angle_alpha  154.15351
_cell_angle_beta   154.15351
_cell_angle_gamma  36.87652
_cell_volume       162.10760
_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
  Ce1 Ce 0.66711 0.66711 0.00000 1.00000
  Ce2 Ce 0.33289 0.33289 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83191 0.83191 0.00000 1.00000
  Se3 Se 0.16809 0.16809 0.00000 1.00000
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