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Li3Y(HoSe3)2

Alexandria ALEX

Alex-ID: agm034304543 · Space group: C2/m (#12)

Basic Information

Formula
Li3Y(HoSe3)2
Alex-ID
agm034304543
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.16
ų
Cell a
8.9745
Å
Cell b
8.9745
Å
Cell c
8.0123
Å
α angle
78.14
°
β angle
78.14
°
γ angle
26.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Y(HoSe3)2
Li
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.6961
eV/atom
Corrected total energy
-62.6584
eV
Raw total energy
-62.6584
eV

Electronic Structure

Indirect band gap
1.5604
eV
Direct band gap
1.7567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiYSe2 Li4YHo3Se8

Computed at

2024-10-27 02:06:05.336423

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: agm034304543).

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 agm034304543
data_agm034304543
_cell_length_a     8.97453
_cell_length_b     8.97453
_cell_length_c     8.01228
_cell_angle_alpha  78.14468
_cell_angle_beta   78.14468
_cell_angle_gamma  26.16448
_cell_volume       278.15501
_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 0.50000 0.50000 1.00000
  Li2 Li 0.16621 0.16621 0.16754 1.00000
  Li3 Li 0.83379 0.83379 0.83246 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16692 0.16692 0.66664 1.00000
  Ho2 Ho 0.83308 0.83308 0.33336 1.00000
  Se1 Se 0.66788 0.66788 0.91723 1.00000
  Se2 Se 0.33394 0.33394 0.58409 1.00000
  Se3 Se 0.33212 0.33212 0.08277 1.00000
  Se4 Se 0.00032 0.00032 0.25284 1.00000
  Se5 Se 0.99968 0.99968 0.74716 1.00000
  Se6 Se 0.66606 0.66606 0.41591 1.00000
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