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ZrFeCl6

Alexandria ALEX

Alex-ID: agm005285043 · Space group: P-31c (#163)

Basic Information

Formula
ZrFeCl6
Alex-ID
agm005285043
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
462.91
ų
Cell a
6.3875
Å
Cell b
6.3875
Å
Cell c
13.1009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFeCl6
Zr
2.00 · 12.5%
Fe
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-1.8049
eV/atom
Corrected total energy
-77.9466
eV
Raw total energy
-77.9466
eV

Electronic Structure

Indirect band gap
0.1015
eV
Direct band gap
0.1192
eV
DOS at Fermi level
14.2417
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6_11_spg163

Decomposition

FeCl2 ZrCl4

Computed at

2023-05-07 02:16:05.794970

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: agm005285043).

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 agm005285043
data_agm005285043
_cell_length_a     6.38750
_cell_length_b     6.38750
_cell_length_c     13.10086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       462.90532
_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
  Fe1 Fe 0.00000 0.00000 0.25000 1.00000
  Fe2 Fe 0.00000 0.00000 0.75000 1.00000
  Cl1 Cl 0.66839 0.97106 0.14098 1.00000
  Cl2 Cl 0.02894 0.69732 0.14098 1.00000
  Cl3 Cl 0.30268 0.33161 0.14098 1.00000
  Cl4 Cl 0.02894 0.33161 0.35902 1.00000
  Cl5 Cl 0.33161 0.30268 0.64098 1.00000
  Cl6 Cl 0.69732 0.02894 0.64098 1.00000
  Cl7 Cl 0.97106 0.66839 0.64098 1.00000
  Cl8 Cl 0.69732 0.66839 0.85902 1.00000
  Cl9 Cl 0.97106 0.30268 0.85902 1.00000
  Cl10 Cl 0.33161 0.02894 0.85902 1.00000
  Cl11 Cl 0.66839 0.69732 0.35902 1.00000
  Cl12 Cl 0.30268 0.97106 0.35902 1.00000
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