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Li4YHo3Se8

Alexandria ALEX

Alex-ID: agm004717751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4YHo3Se8
Alex-ID
agm004717751
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.48
ų
Cell a
8.1154
Å
Cell b
8.0131
Å
Cell c
8.1141
Å
α angle
120.46
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4YHo3Se8
Li
4.00 · 25.0%
Y
1.00 · 6.3%
Ho
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6963
eV/atom
Corrected total energy
-82.9203
eV
Raw total energy
-82.9203
eV

Electronic Structure

Indirect band gap
1.5540
eV
Direct band gap
1.5540
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Li4YHo3Se8

Computed at

2023-02-04 16:09:03.576233

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: agm004717751).

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 agm004717751
data_agm004717751
_cell_length_a     8.11538
_cell_length_b     8.01306
_cell_length_c     8.11414
_cell_angle_alpha  120.45743
_cell_angle_beta   120.00506
_cell_angle_gamma  90.00000
_cell_volume       370.47868
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.25168 0.75276 0.00150 1.00000
  Se2 Se 0.25167 0.75276 0.50335 1.00000
  Se3 Se 0.24918 0.24795 0.49836 1.00000
  Se4 Se 0.74982 0.75276 0.00150 1.00000
  Se5 Se 0.25018 0.24724 0.99850 1.00000
  Se6 Se 0.75082 0.75205 0.50164 1.00000
  Se7 Se 0.74833 0.24724 0.49665 1.00000
  Se8 Se 0.74832 0.24724 0.99850 1.00000
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