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Zr(HCl2)2

Alexandria ALEX

Alex-ID: agm005996315 · Space group: C2/m (#12)

Basic Information

Formula
Zr(HCl2)2
Alex-ID
agm005996315
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.05
ų
Cell a
3.9077
Å
Cell b
6.9728
Å
Cell c
8.6547
Å
α angle
131.62
°
β angle
103.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(HCl2)2
Zr
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4869
eV/atom
Formation energy
-1.1235
eV/atom
Corrected total energy
-27.9078
eV
Raw total energy
-27.9078
eV

Electronic Structure

Indirect band gap
0.8543
eV
Direct band gap
1.0564
eV
DOS at Fermi level
-0.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1863_spg12

Decomposition

ZrCl4 H2

Computed at

2023-07-10 06:06:47.927778

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: agm005996315).

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 agm005996315
data_agm005996315
_cell_length_a     3.90767
_cell_length_b     6.97276
_cell_length_c     8.65469
_cell_angle_alpha  131.62435
_cell_angle_beta   103.04722
_cell_angle_gamma  90.00004
_cell_volume       168.04577
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.14826 0.14586 0.29651 1.00000
  H2 H 0.85174 0.85414 0.70349 1.00000
  Cl1 Cl 0.11370 0.87578 0.22740 1.00000
  Cl2 Cl 0.88630 0.12422 0.77260 1.00000
  Cl3 Cl 0.38940 0.66701 0.77880 1.00000
  Cl4 Cl 0.61060 0.33299 0.22120 1.00000
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