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Li(Ho2In)4

Alexandria ALEX

Alex-ID: agm097792771 · Space group: P1 (#1)

Basic Information

Formula
Li(Ho2In)4
Alex-ID
agm097792771
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
359.63
ų
Cell a
3.7161
Å
Cell b
10.6415
Å
Cell c
10.4043
Å
α angle
118.31
°
β angle
89.94
°
γ angle
96.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ho2In)4
Li
1.00 · 7.7%
Ho
8.00 · 61.5%
In
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-51.8790
eV
Raw total energy
-51.8789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

Li2HoIn Ho2In Ho

Computed at

2025-06-16 14:50:34

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: agm097792771).

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 agm097792771
data_agm097792771
_cell_length_a     3.71611
_cell_length_b     10.64152
_cell_length_c     10.40425
_cell_angle_alpha  118.31351
_cell_angle_beta   89.93801
_cell_angle_gamma  96.05754
_cell_volume       359.62857
_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 0.46868 0.99138 0.94888 1.00000
  Ho1 Ho 0.36457 0.77479 0.15480 1.00000
  Ho2 Ho 0.21518 0.31731 0.13402 1.00000
  Ho3 Ho 0.24409 0.35605 0.70181 1.00000
  Ho4 Ho 0.27874 0.84839 0.62856 1.00000
  Ho5 Ho 0.62504 0.23016 0.38179 1.00000
  Ho6 Ho 0.77653 0.63683 0.33893 1.00000
  Ho7 Ho 0.80436 0.68601 0.81476 1.00000
  Ho8 Ho 0.77480 0.15197 0.79884 1.00000
  In1 In 0.98064 0.00353 0.13177 1.00000
  In2 In 0.77929 0.49068 0.99521 1.00000
  In3 In 0.22662 0.51223 0.51115 1.00000
  In4 In 0.96148 0.00067 0.45946 1.00000
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