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ZrCl3

Alexandria ALEX

Alex-ID: agm005497074 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrCl3
Alex-ID
agm005497074
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
297.69
ų
Cell a
10.3138
Å
Cell b
10.3138
Å
Cell c
3.2314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCl3
Zr
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.1315
eV/atom
Corrected total energy
-41.6713
eV
Raw total energy
-41.6713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_34_spg176

Decomposition

ZrCl3

Computed at

2023-03-18 17:44:39.849725

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: agm005497074).

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 agm005497074
data_agm005497074
_cell_length_a     10.31380
_cell_length_b     10.31380
_cell_length_c     3.23145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.69057
_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 0.33333 0.66667 0.25000 1.00000
  Zr2 Zr 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.77761 0.55522 0.25000 1.00000
  Cl2 Cl 0.44478 0.22239 0.25000 1.00000
  Cl3 Cl 0.77761 0.22239 0.25000 1.00000
  Cl4 Cl 0.22239 0.44478 0.75000 1.00000
  Cl5 Cl 0.55522 0.77761 0.75000 1.00000
  Cl6 Cl 0.22239 0.77761 0.75000 1.00000
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