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Zr(HCl3)2

Alexandria ALEX

Alex-ID: agm005685696 · Space group: C2/c (#15)

Basic Information

Formula
Zr(HCl3)2
Alex-ID
agm005685696
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
552.40
ų
Cell a
6.2294
Å
Cell b
9.4977
Å
Cell c
9.4977
Å
α angle
83.96
°
β angle
96.45
°
γ angle
96.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(HCl3)2
Zr
2.00 · 11.1%
H
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6362
eV/atom
Corrected total energy
-74.5530
eV
Raw total energy
-74.5530
eV

Electronic Structure

Indirect band gap
3.6537
eV
Direct band gap
3.6678
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0042
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

HCl ZrCl4

Computed at

2023-07-12 19:38:03.231822

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: agm005685696).

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 agm005685696
data_agm005685696
_cell_length_a     6.22941
_cell_length_b     9.49769
_cell_length_c     9.49769
_cell_angle_alpha  83.96204
_cell_angle_beta   96.44839
_cell_angle_gamma  96.44839
_cell_volume       552.39925
_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
  Zr1 Zr 0.25000 0.90025 0.09975 1.00000
  Zr2 Zr 0.75000 0.09975 0.90025 1.00000
  H1 H 0.21824 0.34682 0.39334 1.00000
  H2 H 0.28176 0.60666 0.65318 1.00000
  H3 H 0.78176 0.65318 0.60666 1.00000
  H4 H 0.71824 0.39334 0.34682 1.00000
  Cl1 Cl 0.38898 0.28657 0.45003 1.00000
  Cl2 Cl 0.11102 0.54997 0.71343 1.00000
  Cl3 Cl 0.61102 0.71343 0.54997 1.00000
  Cl4 Cl 0.88898 0.45003 0.28657 1.00000
  Cl5 Cl 0.85780 0.10887 0.67048 1.00000
  Cl6 Cl 0.64220 0.32952 0.89113 1.00000
  Cl7 Cl 0.14220 0.89113 0.32952 1.00000
  Cl8 Cl 0.35780 0.67048 0.10887 1.00000
  Cl9 Cl 0.10959 0.16111 0.03870 1.00000
  Cl10 Cl 0.39041 0.96130 0.83889 1.00000
  Cl11 Cl 0.89041 0.83889 0.96130 1.00000
  Cl12 Cl 0.60959 0.03870 0.16111 1.00000
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