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Zr2I4Cl

Alexandria ALEX

Alex-ID: agm005999891 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2I4Cl
Alex-ID
agm005999891
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
558.47
ų
Cell a
7.6312
Å
Cell b
7.6314
Å
Cell c
11.4015
Å
α angle
113.48
°
β angle
113.42
°
γ angle
79.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2I4Cl
I
8.00 · 57.1%
Zr
4.00 · 28.6%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.9870
eV/atom
Corrected total energy
-62.9191
eV
Raw total energy
-62.9191
eV

Electronic Structure

Indirect band gap
0.1375
eV
Direct band gap
0.1414
eV
DOS at Fermi level
4.1797
Total magnetisation
2.0714
μB

Additional Information

Prototype ID

AB2C4_2752_spg43

Decomposition

ZrI3 ZrCl2 ZrI2

Computed at

2023-10-19 23:16:00

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: agm005999891).

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 agm005999891
data_agm005999891
_cell_length_a     7.63125
_cell_length_b     7.63142
_cell_length_c     11.40151
_cell_angle_alpha  113.47809
_cell_angle_beta   113.41752
_cell_angle_gamma  79.05630
_cell_volume       558.46740
_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
  I1 I 0.81255 0.56572 0.82514 1.00000
  I2 I 0.56159 0.14606 0.86780 1.00000
  I3 I 0.74203 0.98825 0.17543 1.00000
  I4 I 0.39765 0.31222 0.36852 1.00000
  I5 I 0.94331 0.02922 0.63164 1.00000
  I6 I 0.27919 0.69381 0.13165 1.00000
  I7 I 0.81654 0.56257 0.32400 1.00000
  I8 I 0.23824 0.49300 0.67598 1.00000
  Zr1 Zr 0.61412 0.94501 0.37206 1.00000
  Zr2 Zr 0.57230 0.24186 0.62796 1.00000
  Zr3 Zr 0.19523 0.36409 0.87215 1.00000
  Zr4 Zr 0.49203 0.32281 0.12765 1.00000
  Cl1 Cl 0.41758 0.91738 0.49982 1.00000
  Cl2 Cl 0.16766 0.16800 0.00022 1.00000
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