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ErHCl4

Alexandria ALEX

Alex-ID: agm007360097 · Space group: I4_1md (#109)

Basic Information

Formula
ErHCl4
Alex-ID
agm007360097
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
345.57
ų
Cell a
7.8238
Å
Cell b
7.8238
Å
Cell c
7.8238
Å
α angle
118.58
°
β angle
118.58
°
γ angle
92.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHCl4
Er
2.00 · 16.7%
H
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-1.9568
eV/atom
Corrected total energy
-49.1179
eV
Raw total energy
-49.1179
eV

Electronic Structure

Indirect band gap
4.5232
eV
Direct band gap
4.5629
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

HCl ErCl3

Computed at

2024-05-29 09:05:55.936962

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: agm007360097).

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 agm007360097
data_agm007360097
_cell_length_a     7.82376
_cell_length_b     7.82376
_cell_length_c     7.82376
_cell_angle_alpha  118.57610
_cell_angle_beta   118.57610
_cell_angle_gamma  92.48448
_cell_volume       345.57087
_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 0.44969 0.94969 0.50000 1.00000
  Er2 Er 0.69969 0.69969 0.00000 1.00000
  H1 H 0.09428 0.59428 0.50000 1.00000
  H2 H 0.34428 0.34428 0.00000 1.00000
  Cl1 Cl 0.88224 0.57839 0.30385 1.00000
  Cl2 Cl 0.08894 0.89961 0.18934 1.00000
  Cl3 Cl 0.32839 0.52455 0.19615 1.00000
  Cl4 Cl 0.64961 0.96027 0.31066 1.00000
  Cl5 Cl 0.32839 0.13224 0.80385 1.00000
  Cl6 Cl 0.64961 0.33894 0.68934 1.00000
  Cl7 Cl 0.71027 0.89961 0.81066 1.00000
  Cl8 Cl 0.27455 0.57839 0.69615 1.00000
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