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LaY4Se5

Alexandria ALEX

Alex-ID: agm015897010 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaY4Se5
Alex-ID
agm015897010
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.27
ų
Cell a
17.0555
Å
Cell b
17.0555
Å
Cell c
17.0555
Å
α angle
13.90
°
β angle
13.90
°
γ angle
13.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY4Se5
La
1.00 · 10.0%
Y
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8198
eV/atom
Corrected total energy
-66.4311
eV
Raw total energy
-66.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

LaY4Se5

Computed at

2025-01-21 22:28:31

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: agm015897010).

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 agm015897010
data_agm015897010
_cell_length_a     17.05548
_cell_length_b     17.05548
_cell_length_c     17.05548
_cell_angle_alpha  13.90283
_cell_angle_beta   13.90283
_cell_angle_gamma  13.90283
_cell_volume       249.26948
_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 0.50000 1.00000
  Y1 Y 0.09799 0.09799 0.09799 1.00000
  Y2 Y 0.69883 0.69883 0.69883 1.00000
  Y3 Y 0.30117 0.30117 0.30117 1.00000
  Y4 Y 0.90201 0.90201 0.90201 1.00000
  Se1 Se 0.60179 0.60179 0.60179 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.39821 0.39821 0.39821 1.00000
  Se4 Se 0.20379 0.20379 0.20379 1.00000
  Se5 Se 0.79621 0.79621 0.79621 1.00000
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