Navigation

HEAS Data Platform · Materials Science Database

CsHg(IO4)2

Alexandria ALEX

Alex-ID: agm004875266 · Space group: C2/m (#12)

Basic Information

Formula
CsHg(IO4)2
Alex-ID
agm004875266
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.36
ų
Cell a
6.1846
Å
Cell b
6.2708
Å
Cell c
8.0211
Å
α angle
65.94
°
β angle
67.32
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg(IO4)2
Cs
1.00 · 8.3%
Hg
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.8286
eV/atom
Corrected total energy
-53.9263
eV
Raw total energy
-48.3080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Hg(IO3)2 HgO CsIO3 CsO12

Computed at

2023-01-03 06:17:30.046408

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: agm004875266).

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 agm004875266
data_agm004875266
_cell_length_a     6.18456
_cell_length_b     6.27082
_cell_length_c     8.02105
_cell_angle_alpha  65.94179
_cell_angle_beta   67.32396
_cell_angle_gamma  60.45401
_cell_volume       240.35719
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27950 0.27261 0.16840 1.00000
  I2 I 0.72050 0.72739 0.83160 1.00000
  O1 O 0.90554 0.43227 0.75665 1.00000
  O2 O 0.64570 0.62615 0.08245 1.00000
  O3 O 0.09446 0.56773 0.24335 1.00000
  O4 O 0.35430 0.37385 0.91755 1.00000
  O5 O 0.59072 0.07969 0.23380 1.00000
  O6 O 0.40928 0.92031 0.76620 1.00000
  O7 O 0.09579 0.07969 0.23380 1.00000
  O8 O 0.90421 0.92031 0.76620 1.00000
Get direct link