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Li2Ho2InPd5

Alexandria ALEX

Alex-ID: agm005142525 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Ho2InPd5
Alex-ID
agm005142525
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
342.22
ų
Cell a
3.6903
Å
Cell b
9.6298
Å
Cell c
9.6298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho2InPd5
Li
4.00 · 20.0%
Ho
4.00 · 20.0%
In
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.6884
eV/atom
Corrected total energy
-97.2050
eV
Raw total energy
-97.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiHo2Pd5 HoInPd Li2InPd

Computed at

2022-07-14 21:30:10.196037

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: agm005142525).

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 agm005142525
data_agm005142525
_cell_length_a     3.69031
_cell_length_b     9.62982
_cell_length_c     9.62982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.21510
_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 0.12042 0.62042 1.00000
  Li2 Li 0.00000 0.87958 0.37958 1.00000
  Li3 Li 0.00000 0.62042 0.87958 1.00000
  Li4 Li 0.00000 0.37958 0.12042 1.00000
  Ho1 Ho 0.00000 0.67721 0.17721 1.00000
  Ho2 Ho 0.00000 0.32279 0.82279 1.00000
  Ho3 Ho 0.00000 0.17721 0.32279 1.00000
  Ho4 Ho 0.00000 0.82279 0.67721 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21001 0.06976 1.00000
  Pd2 Pd 0.50000 0.78999 0.93024 1.00000
  Pd3 Pd 0.50000 0.06976 0.78999 1.00000
  Pd4 Pd 0.50000 0.71001 0.43024 1.00000
  Pd5 Pd 0.50000 0.93024 0.21001 1.00000
  Pd6 Pd 0.50000 0.28999 0.56976 1.00000
  Pd7 Pd 0.50000 0.56976 0.71001 1.00000
  Pd8 Pd 0.50000 0.43024 0.28999 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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