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LaCe5Se6

Alexandria ALEX

Alex-ID: agm033388564 · Space group: C2/m (#12)

Basic Information

Formula
LaCe5Se6
Alex-ID
agm033388564
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.25
ų
Cell a
9.4402
Å
Cell b
9.4402
Å
Cell c
8.4502
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe5Se6
La
1.00 · 8.3%
Ce
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.8435
eV/atom
Corrected total energy
-77.6621
eV
Raw total energy
-77.6621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
31.6275
Total magnetisation
4.7387
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LaCe4Se5 CeSe

Computed at

2025-01-01 06:27:43

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: agm033388564).

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 agm033388564
data_agm033388564
_cell_length_a     9.44023
_cell_length_b     9.44023
_cell_length_c     8.45022
_cell_angle_alpha  77.07997
_cell_angle_beta   102.92003
_cell_angle_gamma  154.17942
_cell_volume       319.25477
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.16750 0.83250 0.33433 1.00000
  Ce2 Ce 0.83250 0.16750 0.66567 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.16620 0.83380 0.83210 1.00000
  Ce5 Ce 0.83380 0.16620 0.16790 1.00000
  Se1 Se 0.66846 0.33154 0.08399 1.00000
  Se2 Se 0.33374 0.66626 0.41710 1.00000
  Se3 Se 0.33154 0.66846 0.91601 1.00000
  Se4 Se 0.99941 0.00059 0.74498 1.00000
  Se5 Se 0.00059 0.99941 0.25502 1.00000
  Se6 Se 0.66626 0.33374 0.58290 1.00000
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