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CsZr(HgI4)2

Alexandria ALEX

Alex-ID: agm004915596 · Space group: P-1 (#2)

Basic Information

Formula
CsZr(HgI4)2
Alex-ID
agm004915596
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
602.22
ų
Cell a
7.6366
Å
Cell b
8.3361
Å
Cell c
10.7027
Å
α angle
62.81
°
β angle
85.24
°
γ angle
91.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr(HgI4)2
Cs
1.00 · 8.3%
Zr
1.00 · 8.3%
Hg
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.6862
eV/atom
Corrected total energy
-30.7622
eV
Raw total energy
-30.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_314_spg2

Decomposition

Cs2ZrI6 HgI2 ZrI4 HgI

Computed at

2023-01-09 10:06:07.413203

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: agm004915596).

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 agm004915596
data_agm004915596
_cell_length_a     7.63656
_cell_length_b     8.33607
_cell_length_c     10.70269
_cell_angle_alpha  62.80946
_cell_angle_beta   85.24287
_cell_angle_gamma  91.66365
_cell_volume       602.21821
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.53400 0.32941 0.70173 1.00000
  Hg2 Hg 0.46600 0.67059 0.29827 1.00000
  I1 I 0.08153 0.72302 0.27641 1.00000
  I2 I 0.67551 0.78833 0.03129 1.00000
  I3 I 0.82746 0.19141 0.13001 1.00000
  I4 I 0.91847 0.27698 0.72359 1.00000
  I5 I 0.32449 0.21167 0.96871 1.00000
  I6 I 0.17254 0.80859 0.86999 1.00000
  I7 I 0.52738 0.73641 0.53843 1.00000
  I8 I 0.47262 0.26359 0.46157 1.00000
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