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Li2HoCd6

Alexandria ALEX

Alex-ID: agm005603830 · Space group: P6/mmm (#191)

Basic Information

Formula
Li2HoCd6
Alex-ID
agm005603830
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
204.57
ų
Cell a
3.2194
Å
Cell b
8.5658
Å
Cell c
8.5658
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoCd6
Li
2.00 · 22.2%
Ho
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.1906
eV/atom
Corrected total energy
-15.6629
eV
Raw total energy
-15.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0817
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

Li3Cd4 LiCd2 HoCd3

Computed at

2023-07-08 11:34:23.924101

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: agm005603830).

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 agm005603830
data_agm005603830
_cell_length_a     3.21941
_cell_length_b     8.56579
_cell_length_c     8.56581
_cell_angle_alpha  120.00002
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00003
_cell_volume       204.57041
_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 0.33333 0.66667 1.00000
  Li2 Li 1.00000 0.66667 0.33333 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.50000 0.33771 0.33771 1.00000
  Cd2 Cd 0.50000 0.66229 0.66229 1.00000
  Cd3 Cd 0.50000 1.00000 0.66229 1.00000
  Cd4 Cd 0.50000 0.66229 1.00000 1.00000
  Cd5 Cd 0.50000 0.33771 1.00000 1.00000
  Cd6 Cd 0.50000 1.00000 0.33771 1.00000
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