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Ho(CuCl3)2

Alexandria ALEX

Alex-ID: agm005688807 · Space group: C2/c (#15)

Basic Information

Formula
Ho(CuCl3)2
Alex-ID
agm005688807
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
533.69
ų
Cell a
6.6850
Å
Cell b
9.3619
Å
Cell c
9.3619
Å
α angle
82.05
°
β angle
72.77
°
γ angle
72.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(CuCl3)2
Ho
2.00 · 11.1%
Cu
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-1.6453
eV/atom
Corrected total energy
-70.4582
eV
Raw total energy
-70.4582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0532
eV
DOS at Fermi level
11.1710
Total magnetisation
1.9777
μB

Additional Information

Prototype ID

AB2C6_847_spg15

Decomposition

Cu3Cl4 CuCl2 HoCl3

Computed at

2023-07-06 18:35:14.913032

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: agm005688807).

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 agm005688807
data_agm005688807
_cell_length_a     6.68502
_cell_length_b     9.36187
_cell_length_c     9.36187
_cell_angle_alpha  82.05385
_cell_angle_beta   72.77223
_cell_angle_gamma  72.77225
_cell_volume       533.69159
_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
  Ho1 Ho 0.25000 0.08929 0.91071 1.00000
  Ho2 Ho 0.75000 0.91071 0.08929 1.00000
  Cu1 Cu 0.33465 0.49017 0.66899 1.00000
  Cu2 Cu 0.16535 0.33101 0.50983 1.00000
  Cu3 Cu 0.66535 0.50983 0.33101 1.00000
  Cu4 Cu 0.83465 0.66899 0.49017 1.00000
  Cl1 Cl 0.46446 0.67894 0.54116 1.00000
  Cl2 Cl 0.03554 0.45884 0.32106 1.00000
  Cl3 Cl 0.53554 0.32106 0.45884 1.00000
  Cl4 Cl 0.96446 0.54116 0.67894 1.00000
  Cl5 Cl 0.83316 0.88296 0.35150 1.00000
  Cl6 Cl 0.66684 0.64850 0.11704 1.00000
  Cl7 Cl 0.16684 0.11704 0.64850 1.00000
  Cl8 Cl 0.33316 0.35150 0.88296 1.00000
  Cl9 Cl 0.16552 0.82255 0.94667 1.00000
  Cl10 Cl 0.33448 0.05333 0.17745 1.00000
  Cl11 Cl 0.83448 0.17745 0.05333 1.00000
  Cl12 Cl 0.66552 0.94667 0.82255 1.00000
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