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Li2Y(HoIn)2

Alexandria ALEX

Alex-ID: agm004547786 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Y(HoIn)2
Alex-ID
agm004547786
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.67
ų
Cell a
4.8356
Å
Cell b
4.8356
Å
Cell c
9.2542
Å
α angle
74.85
°
β angle
74.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Y(HoIn)2
Li
2.00 · 28.6%
Y
1.00 · 14.3%
Ho
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.2213
eV/atom
Corrected total energy
-26.5364
eV
Raw total energy
-26.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2048
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li2YIn Ho2In

Computed at

2022-06-23 12:03:52.714326

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: agm004547786).

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 agm004547786
data_agm004547786
_cell_length_a     4.83565
_cell_length_b     4.83565
_cell_length_c     9.25421
_cell_angle_alpha  74.85472
_cell_angle_beta   74.85472
_cell_angle_gamma  60.00000
_cell_volume       178.67280
_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 0.60283 0.60283 0.19152 1.00000
  Li2 Li 0.39717 0.39717 0.80848 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.12786 0.12786 0.61642 1.00000
  Ho2 Ho 0.87214 0.87214 0.38358 1.00000
  In1 In 0.73857 0.73857 0.78430 1.00000
  In2 In 0.26143 0.26143 0.21570 1.00000
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