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ZrInHgCl6

Alexandria ALEX

Alex-ID: agm005100334 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
ZrInHgCl6
Alex-ID
agm005100334
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
300.28
ų
Cell a
7.3285
Å
Cell b
7.3288
Å
Cell c
6.4670
Å
α angle
90.06
°
β angle
89.94
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInHgCl6
Zr
1.00 · 11.1%
In
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-1.5961
eV/atom
Corrected total energy
-33.5663
eV
Raw total energy
-33.5663
eV

Electronic Structure

Indirect band gap
0.0448
eV
Direct band gap
0.2344
eV
DOS at Fermi level
3.9769
Total magnetisation
0.8425
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Zr(InCl3)2 ZrCl4 InCl3 Hg

Computed at

2022-12-14 19:58:18.373317

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: agm005100334).

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 agm005100334
data_agm005100334
_cell_length_a     7.32848
_cell_length_b     7.32878
_cell_length_c     6.46701
_cell_angle_alpha  90.06331
_cell_angle_beta   89.94025
_cell_angle_gamma  59.82925
_cell_volume       300.28194
_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 0.33342 0.33345 0.49999 1.00000
  In1 In 0.99968 0.99975 0.99999 1.00000
  Hg1 Hg 0.66621 0.66626 0.49998 1.00000
  Cl1 Cl 0.05008 0.34339 0.27633 1.00000
  Cl2 Cl 0.34338 0.05011 0.72365 1.00000
  Cl3 Cl 0.60696 0.34334 0.72350 1.00000
  Cl4 Cl 0.04854 0.60820 0.72359 1.00000
  Cl5 Cl 0.34331 0.60697 0.27648 1.00000
  Cl6 Cl 0.60819 0.04857 0.27640 1.00000
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