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ZrCl3

Alexandria ALEX

Alex-ID: agm005492498 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrCl3
Alex-ID
agm005492498
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.73
ų
Cell a
8.6676
Å
Cell b
8.6676
Å
Cell c
8.6676
Å
α angle
150.69
°
β angle
150.69
°
γ angle
41.94
°

Composition

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

Energy & Stability

Energy above hull
1.0166
eV/atom
Formation energy
-1.1716
eV/atom
Corrected total energy
-33.9921
eV
Raw total energy
-33.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
4.7752
Total magnetisation
1.8272
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

ZrCl3

Computed at

2023-03-18 17:43:45.061734

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: agm005492498).

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 agm005492498
data_agm005492498
_cell_length_a     8.66756
_cell_length_b     8.66756
_cell_length_c     8.66756
_cell_angle_alpha  150.68530
_cell_angle_beta   150.68530
_cell_angle_gamma  41.93637
_cell_volume       155.72777
_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 0.63070 0.63070 0.00000 1.00000
  Zr2 Zr 0.36930 0.36930 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  Cl5 Cl 0.87091 0.87091 0.00000 1.00000
  Cl6 Cl 0.12909 0.12909 0.00000 1.00000
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