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Li2Ho2ScIn5

Alexandria ALEX

Alex-ID: agm005142402 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Ho2ScIn5
Alex-ID
agm005142402
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
447.92
ų
Cell a
4.3835
Å
Cell b
10.1085
Å
Cell c
10.1085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho2ScIn5
Li
4.00 · 20.0%
Ho
4.00 · 20.0%
Sc
2.00 · 10.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-73.0645
eV
Raw total energy
-73.0645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0789
eV
DOS at Fermi level
11.7644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li2In LiHo4In5 LiScIn2 LiHo2In5

Computed at

2022-07-14 21:40:26.444379

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: agm005142402).

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 agm005142402
data_agm005142402
_cell_length_a     4.38354
_cell_length_b     10.10850
_cell_length_c     10.10850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.91853
_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 0.00000 0.11866 0.61866 1.00000
  Li2 Li 0.00000 0.88134 0.38134 1.00000
  Li3 Li 0.00000 0.61866 0.88134 1.00000
  Li4 Li 0.00000 0.38134 0.11866 1.00000
  Ho1 Ho 0.00000 0.67638 0.17638 1.00000
  Ho2 Ho 0.00000 0.32362 0.82362 1.00000
  Ho3 Ho 0.00000 0.17638 0.32362 1.00000
  Ho4 Ho 0.00000 0.82362 0.67638 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.20619 0.07130 1.00000
  In2 In 0.50000 0.79381 0.92870 1.00000
  In3 In 0.50000 0.07130 0.79381 1.00000
  In4 In 0.50000 0.70619 0.42870 1.00000
  In5 In 0.50000 0.92870 0.20619 1.00000
  In6 In 0.50000 0.29381 0.57130 1.00000
  In7 In 0.50000 0.57130 0.70619 1.00000
  In8 In 0.50000 0.42870 0.29381 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
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