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La3Ce(YSe2)4

Alexandria ALEX

Alex-ID: agm044806676 · Space group: R-3m (#166)

Basic Information

Formula
La3Ce(YSe2)4
Alex-ID
agm044806676
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
602.37
ų
Cell a
9.4288
Å
Cell b
9.4288
Å
Cell c
9.4288
Å
α angle
60.72
°
β angle
60.72
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(YSe2)4
La
3.00 · 18.8%
Ce
1.00 · 6.3%
Y
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6799
eV/atom
Formation energy
-1.1905
eV/atom
Corrected total energy
-93.5416
eV
Raw total energy
-93.5416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7693
Total magnetisation
5.0701
μB

Additional Information

Prototype ID

AB3C4D8_73_spg166

Decomposition

La4YSe5 Ce2Y3Se5 La2Y3Se5

Computed at

2025-01-19 08:27:48

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: agm044806676).

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 agm044806676
data_agm044806676
_cell_length_a     9.42879
_cell_length_b     9.42879
_cell_length_c     9.42879
_cell_angle_alpha  60.72089
_cell_angle_beta   60.72089
_cell_angle_gamma  60.72089
_cell_volume       602.36805
_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 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.14265 0.59531 0.14265 1.00000
  Se2 Se 0.14265 0.14265 0.59531 1.00000
  Se3 Se 0.87292 0.87292 0.87292 1.00000
  Se4 Se 0.59531 0.14265 0.14265 1.00000
  Se5 Se 0.40469 0.85735 0.85735 1.00000
  Se6 Se 0.12708 0.12708 0.12708 1.00000
  Se7 Se 0.85735 0.85735 0.40469 1.00000
  Se8 Se 0.85735 0.40469 0.85735 1.00000
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