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Li(Ho3Co)2

Alexandria ALEX

Alex-ID: agm005806095 · Space group: Immm (#71)

Basic Information

Formula
Li(Ho3Co)2
Alex-ID
agm005806095
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
437.75
ų
Cell a
8.2899
Å
Cell b
8.2899
Å
Cell c
8.2899
Å
α angle
106.99
°
β angle
109.56
°
γ angle
111.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ho3Co)2
Li
2.00 · 11.1%
Ho
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.1231
eV/atom
Corrected total energy
-89.4808
eV
Raw total energy
-89.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.5467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ho3Co Li

Computed at

2023-07-08 13:47:52.647214

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: agm005806095).

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 agm005806095
data_agm005806095
_cell_length_a     8.28990
_cell_length_b     8.28990
_cell_length_c     8.28990
_cell_angle_alpha  106.98719
_cell_angle_beta   109.55680
_cell_angle_gamma  111.90699
_cell_volume       437.74861
_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 0.53776 0.71848 0.81929 1.00000
  Ho2 Ho 0.46224 0.28152 0.18071 1.00000
  Ho3 Ho 0.10081 0.28152 0.81929 1.00000
  Ho4 Ho 0.89919 0.71848 0.18071 1.00000
  Ho5 Ho 0.80009 0.76687 0.56696 1.00000
  Ho6 Ho 0.19991 0.23313 0.43304 1.00000
  Ho7 Ho 0.19991 0.76687 0.96679 1.00000
  Ho8 Ho 0.80009 0.23313 0.03321 1.00000
  Ho9 Ho 0.68481 0.36400 0.67919 1.00000
  Ho10 Ho 0.31519 0.63600 0.32081 1.00000
  Ho11 Ho 0.31519 0.99438 0.67919 1.00000
  Ho12 Ho 0.68481 0.00562 0.32081 1.00000
  Co1 Co 0.50000 0.38555 0.88555 1.00000
  Co2 Co 0.50000 0.61445 0.11445 1.00000
  Co3 Co 0.66740 1.00000 0.66740 1.00000
  Co4 Co 0.33260 0.00000 0.33260 1.00000
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