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La4Y3HoSe8

Alexandria ALEX

Alex-ID: agm084472930 · Space group: R-3m (#166)

Basic Information

Formula
La4Y3HoSe8
Alex-ID
agm084472930
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.92
ų
Cell a
8.3888
Å
Cell b
8.3888
Å
Cell c
8.3888
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Y3HoSe8
La
4.00 · 25.0%
Y
3.00 · 18.8%
Ho
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.8786
eV/atom
Corrected total energy
-101.6600
eV
Raw total energy
-101.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3870
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

La2Ho3Se5 La4YSe5 La2Y3Se5

Computed at

2025-03-24 08:50:11

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: agm084472930).

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 agm084472930
data_agm084472930
_cell_length_a     8.38884
_cell_length_b     8.38884
_cell_length_c     8.38884
_cell_angle_alpha  60.05090
_cell_angle_beta   60.05090
_cell_angle_gamma  60.05090
_cell_volume       417.91771
_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 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75708 0.23097 0.75708 1.00000
  Se2 Se 0.24292 0.76903 0.24292 1.00000
  Se3 Se 0.23097 0.75708 0.75708 1.00000
  Se4 Se 0.76903 0.24292 0.24292 1.00000
  Se5 Se 0.75708 0.75708 0.23097 1.00000
  Se6 Se 0.24292 0.24292 0.76903 1.00000
  Se7 Se 0.24399 0.24399 0.24399 1.00000
  Se8 Se 0.75601 0.75601 0.75601 1.00000
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