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LiHo2CuO5

Alexandria ALEX

Alex-ID: agm005145044 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiHo2CuO5
Alex-ID
agm005145044
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
226.22
ų
Cell a
5.4961
Å
Cell b
6.4157
Å
Cell c
6.4157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo2CuO5
Li
2.00 · 11.1%
Ho
4.00 · 22.2%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-2.7053
eV/atom
Corrected total energy
-128.7392
eV
Raw total energy
-121.7163
eV

Electronic Structure

Indirect band gap
0.5362
eV
Direct band gap
0.6905
eV
DOS at Fermi level
-0.3616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

Ho4Cu2O9 Li3CuO3 Ho2O3

Computed at

2023-01-09 14:38:37.553188

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: agm005145044).

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 agm005145044
data_agm005145044
_cell_length_a     5.49614
_cell_length_b     6.41566
_cell_length_c     6.41566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.22481
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.67611 0.17611 1.00000
  Ho2 Ho 0.50000 0.17611 0.32389 1.00000
  Ho3 Ho 0.50000 0.82389 0.67611 1.00000
  Ho4 Ho 0.50000 0.32389 0.82389 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24424 0.13540 0.63540 1.00000
  O4 O 0.24424 0.86460 0.36460 1.00000
  O5 O 0.24424 0.36460 0.13540 1.00000
  O6 O 0.24424 0.63540 0.86460 1.00000
  O7 O 0.75576 0.13540 0.63540 1.00000
  O8 O 0.75576 0.63540 0.86460 1.00000
  O9 O 0.75576 0.86460 0.36460 1.00000
  O10 O 0.75576 0.36460 0.13540 1.00000
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