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Li2HoCd2

Alexandria ALEX

Alex-ID: agm014669343 · Space group: R-3m (#166)

Basic Information

Formula
Li2HoCd2
Alex-ID
agm014669343
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.35
ų
Cell a
5.6104
Å
Cell b
5.6104
Å
Cell c
5.6104
Å
α angle
51.99
°
β angle
51.99
°
γ angle
51.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoCd2
Li
2.00 · 40.0%
Ho
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-11.3301
eV
Raw total energy
-11.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

Li2Cd HoCd

Computed at

2025-04-16 19:51:30

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: agm014669343).

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 agm014669343
data_agm014669343
_cell_length_a     5.61038
_cell_length_b     5.61038
_cell_length_c     5.61038
_cell_angle_alpha  51.99002
_cell_angle_beta   51.99002
_cell_angle_gamma  51.99002
_cell_volume       101.35477
_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 0.58387 0.58387 0.58387 1.00000
  Li2 Li 0.41613 0.41613 0.41613 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.78189 0.78189 0.78189 1.00000
  Cd2 Cd 0.21811 0.21811 0.21811 1.00000
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