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ZrHCl3

Alexandria ALEX

Alex-ID: agm003731291 · Space group: Ima2 (#46)

Basic Information

Formula
ZrHCl3
Alex-ID
agm003731291
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
374.24
ų
Cell a
8.6749
Å
Cell b
8.6749
Å
Cell c
8.6749
Å
α angle
125.13
°
β angle
74.28
°
γ angle
134.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHCl3
Zr
2.00 · 20.0%
H
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-1.7270
eV/atom
Corrected total energy
-48.3685
eV
Raw total energy
-48.3685
eV

Electronic Structure

Indirect band gap
3.3911
eV
Direct band gap
3.5740
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6026_spg46

Decomposition

ZrH2Cl3 ZrH2 ZrCl4

Computed at

2022-04-16 00:33:37.800792

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: agm003731291).

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 agm003731291
data_agm003731291
_cell_length_a     8.67494
_cell_length_b     8.67494
_cell_length_c     8.67494
_cell_angle_alpha  125.13459
_cell_angle_beta   74.27936
_cell_angle_gamma  134.06294
_cell_volume       374.23810
_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 0.47743 0.01979 0.95764 1.00000
  Zr2 Zr 0.06215 0.51979 0.04236 1.00000
  H1 H 0.37071 0.81546 0.05525 1.00000
  H2 H 0.76021 0.31546 0.94475 1.00000
  Cl1 Cl 0.18777 0.31095 0.84716 1.00000
  Cl2 Cl 0.18777 0.84061 0.37682 1.00000
  Cl3 Cl 0.46379 0.81095 0.62318 1.00000
  Cl4 Cl 0.79523 0.17148 0.12375 1.00000
  Cl5 Cl 0.46379 0.34061 0.15284 1.00000
  Cl6 Cl 0.04774 0.67148 0.87625 1.00000
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