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ZrInCl4

Alexandria ALEX

Alex-ID: agm005463233 · Space group: F-43m (#216)

Basic Information

Formula
ZrInCl4
Alex-ID
agm005463233
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
142.87
ų
Cell a
5.8680
Å
Cell b
5.8680
Å
Cell c
5.8680
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInCl4
Zr
1.00 · 16.7%
In
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.6738
eV/atom
Formation energy
-0.2051
eV/atom
Corrected total energy
-17.5636
eV
Raw total energy
-17.5636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1588
Total magnetisation
0.9597
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZrCl4 In

Computed at

2023-03-19 08:34:40.090763

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: agm005463233).

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 agm005463233
data_agm005463233
_cell_length_a     5.86800
_cell_length_b     5.86800
_cell_length_c     5.86800
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       142.87473
_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
  In1 In 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.87777 0.37408 0.37408 1.00000
  Cl2 Cl 0.37408 0.37408 0.87777 1.00000
  Cl3 Cl 0.37408 0.87777 0.37408 1.00000
  Cl4 Cl 0.37408 0.37408 0.37408 1.00000
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