Navigation

HEAS Data Platform · Materials Science Database

CsFe2HgI8

Alexandria ALEX

Alex-ID: agm004884069 · Space group: C2/m (#12)

Basic Information

Formula
CsFe2HgI8
Alex-ID
agm004884069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
573.89
ų
Cell a
7.4245
Å
Cell b
7.4245
Å
Cell c
11.2330
Å
α angle
81.79
°
β angle
81.79
°
γ angle
70.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFe2HgI8
Cs
1.00 · 8.3%
Fe
2.00 · 16.7%
Hg
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.4058
eV/atom
Corrected total energy
-35.4134
eV
Raw total energy
-35.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
3.2577
Total magnetisation
8.9999
μB

Additional Information

Prototype ID

ABC2D8_131_spg2

Decomposition

CsFeI4 HgI2 FeI2

Computed at

2022-12-21 07:30:02.828692

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: agm004884069).

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 agm004884069
data_agm004884069
_cell_length_a     7.42447
_cell_length_b     7.42447
_cell_length_c     11.23297
_cell_angle_alpha  81.78629
_cell_angle_beta   81.78629
_cell_angle_gamma  70.27318
_cell_volume       573.89018
_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
  Fe1 Fe 0.60700 0.60700 0.21675 1.00000
  Fe2 Fe 0.39300 0.39300 0.78325 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.76094 0.27976 0.78810 1.00000
  I2 I 0.75037 0.75037 0.01909 1.00000
  I3 I 0.68719 0.68719 0.41182 1.00000
  I4 I 0.31281 0.31281 0.58818 1.00000
  I5 I 0.24963 0.24963 0.98091 1.00000
  I6 I 0.27976 0.76094 0.78810 1.00000
  I7 I 0.72024 0.23906 0.21190 1.00000
  I8 I 0.23906 0.72024 0.21190 1.00000
Get direct link