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Ce2HCl5

Alexandria ALEX

Alex-ID: agm005996963 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2HCl5
Alex-ID
agm005996963
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
457.91
ų
Cell a
3.5799
Å
Cell b
6.9695
Å
Cell c
18.9902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HCl5
Ce
4.00 · 25.0%
H
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2687
eV/atom
Formation energy
-2.0791
eV/atom
Corrected total energy
-76.0184
eV
Raw total energy
-76.0184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.3828
Total magnetisation
4.0016
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

CeHCl2 CeCl3

Computed at

2023-07-10 13:47:37.300202

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: agm005996963).

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 agm005996963
data_agm005996963
_cell_length_a     3.57986
_cell_length_b     6.96946
_cell_length_c     18.99016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.88176
_cell_volume       457.90700
_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
  Ce1 Ce 0.73919 0.47838 0.34474 1.00000
  Ce2 Ce 0.73919 0.47838 0.15526 1.00000
  Ce3 Ce 0.26081 0.52162 0.65526 1.00000
  Ce4 Ce 0.26081 0.52162 0.84474 1.00000
  H1 H 0.81768 0.63535 0.75000 1.00000
  H2 H 0.18232 0.36465 0.25000 1.00000
  Cl1 Cl 0.90364 0.80728 0.88655 1.00000
  Cl2 Cl 0.90364 0.80728 0.61345 1.00000
  Cl3 Cl 0.33958 0.67917 0.42831 1.00000
  Cl4 Cl 0.33958 0.67917 0.07169 1.00000
  Cl5 Cl 0.37023 0.74046 0.25000 1.00000
  Cl6 Cl 0.62977 0.25954 0.75000 1.00000
  Cl7 Cl 0.66042 0.32083 0.57169 1.00000
  Cl8 Cl 0.66042 0.32083 0.92831 1.00000
  Cl9 Cl 0.09636 0.19272 0.11345 1.00000
  Cl10 Cl 0.09636 0.19272 0.38655 1.00000
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