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Er(HCl2)6

Alexandria ALEX

Alex-ID: agm007348019 · Space group: R-3 (#148)

Basic Information

Formula
Er(HCl2)6
Alex-ID
agm007348019
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
516.67
ų
Cell a
8.3069
Å
Cell b
8.3069
Å
Cell c
8.3069
Å
α angle
73.93
°
β angle
73.93
°
γ angle
73.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(HCl2)6
Er
1.00 · 5.3%
H
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-1.0506
eV/atom
Corrected total energy
-59.0095
eV
Raw total energy
-59.0095
eV

Electronic Structure

Indirect band gap
0.3671
eV
Direct band gap
0.4862
eV
DOS at Fermi level
-0.2828
Total magnetisation
3.0039
μB

Additional Information

Prototype ID

AB6C12_119_spg148

Decomposition

HCl5 HCl ErCl3

Computed at

2024-03-16 01:50:23.912833

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: agm007348019).

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 agm007348019
data_agm007348019
_cell_length_a     8.30689
_cell_length_b     8.30689
_cell_length_c     8.30689
_cell_angle_alpha  73.92559
_cell_angle_beta   73.92559
_cell_angle_gamma  73.92559
_cell_volume       516.67402
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28790 0.90765 0.57821 1.00000
  H2 H 0.42179 0.71210 0.09235 1.00000
  H3 H 0.09235 0.42179 0.71210 1.00000
  H4 H 0.71210 0.09235 0.42179 1.00000
  H5 H 0.57821 0.28790 0.90765 1.00000
  H6 H 0.90765 0.57821 0.28790 1.00000
  Cl1 Cl 0.38891 0.97498 0.41859 1.00000
  Cl2 Cl 0.41859 0.38891 0.97498 1.00000
  Cl3 Cl 0.97498 0.41859 0.38891 1.00000
  Cl4 Cl 0.61109 0.02502 0.58141 1.00000
  Cl5 Cl 0.58141 0.61109 0.02502 1.00000
  Cl6 Cl 0.02502 0.58141 0.61109 1.00000
  Cl7 Cl 0.19040 0.22609 0.83516 1.00000
  Cl8 Cl 0.77391 0.16484 0.80960 1.00000
  Cl9 Cl 0.16484 0.80960 0.77391 1.00000
  Cl10 Cl 0.80960 0.77391 0.16484 1.00000
  Cl11 Cl 0.22609 0.83516 0.19040 1.00000
  Cl12 Cl 0.83516 0.19040 0.22609 1.00000
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