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LiHo2Cu(SiO3)4

Alexandria ALEX

Alex-ID: agm005253631 · Space group: P1 (#1)

Basic Information

Formula
LiHo2Cu(SiO3)4
Alex-ID
agm005253631
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.14
ų
Cell a
5.0589
Å
Cell b
7.1338
Å
Cell c
7.6720
Å
α angle
114.10
°
β angle
84.70
°
γ angle
103.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo2Cu(SiO3)4
Li
1.00 · 5.0%
Ho
2.00 · 10.0%
Cu
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-3.1726
eV/atom
Corrected total energy
-159.8724
eV
Raw total energy
-151.4449
eV

Electronic Structure

Indirect band gap
2.0665
eV
Direct band gap
2.0902
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0690
μB

Additional Information

Prototype ID

ABC2D4E12_43_spg1

Decomposition

Li2Si2O5 Ho2Si2O7 CuO Cu SiO2

Computed at

2023-05-08 06:19:29.416946

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: agm005253631).

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 agm005253631
data_agm005253631
_cell_length_a     5.05889
_cell_length_b     7.13378
_cell_length_c     7.67202
_cell_angle_alpha  114.09514
_cell_angle_beta   84.70083
_cell_angle_gamma  103.13546
_cell_volume       246.13751
_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 0.09201 0.38132 0.07510 1.00000
  Ho1 Ho 0.97889 0.78131 0.56509 1.00000
  Ho2 Ho 0.03160 0.21766 0.42927 1.00000
  Cu1 Cu 0.98290 0.96232 0.98039 1.00000
  Si1 Si 0.40083 0.58234 0.78298 1.00000
  Si2 Si 0.60626 0.42261 0.21132 1.00000
  Si3 Si 0.54785 0.17585 0.77527 1.00000
  Si4 Si 0.46579 0.82511 0.21900 1.00000
  O1 O 0.67355 0.73973 0.76732 1.00000
  O2 O 0.31592 0.28286 0.22026 1.00000
  O3 O 0.70736 0.33692 0.98355 1.00000
  O4 O 0.31491 0.64459 0.01358 1.00000
  O5 O 0.86327 0.44234 0.33391 1.00000
  O6 O 0.15296 0.55598 0.64888 1.00000
  O7 O 0.72837 0.99246 0.19544 1.00000
  O8 O 0.27256 0.01828 0.80194 1.00000
  O9 O 0.43925 0.33330 0.69753 1.00000
  O10 O 0.58279 0.67439 0.30043 1.00000
  O11 O 0.78020 0.07613 0.62748 1.00000
  O12 O 0.22940 0.92486 0.36292 1.00000
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