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La4CeSe5

Alexandria ALEX

Alex-ID: agm059949331 · Space group: I4/m (#87)

Basic Information

Formula
La4CeSe5
Alex-ID
agm059949331
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
280.38
ų
Cell a
7.4422
Å
Cell b
7.4422
Å
Cell c
7.4422
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CeSe5
La
4.00 · 40.0%
Ce
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.9599
eV/atom
Corrected total energy
-62.6951
eV
Raw total energy
-62.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.5932
Total magnetisation
1.0968
μB

Additional Information

Prototype ID

AB4C5_213_spg79

Decomposition

La3CeSe4 LaSe

Computed at

2024-12-04 11:26:09

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: agm059949331).

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 agm059949331
data_agm059949331
_cell_length_a     7.44217
_cell_length_b     7.44217
_cell_length_c     7.44217
_cell_angle_alpha  99.58432
_cell_angle_beta   99.58432
_cell_angle_gamma  131.83611
_cell_volume       280.37588
_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 0.40217 0.79996 0.20213 1.00000
  La2 La 0.79996 0.59783 0.39779 1.00000
  La3 La 0.20004 0.40217 0.60221 1.00000
  La4 La 0.59783 0.20004 0.79787 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.90069 0.29596 0.19665 1.00000
  Se2 Se 0.29596 0.09931 0.39527 1.00000
  Se3 Se 0.70404 0.90069 0.60473 1.00000
  Se4 Se 0.09931 0.70404 0.80335 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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