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Cs3HgI3

Alexandria ALEX

Alex-ID: agm005402480 · Space group: Pm-3n (#223)

Basic Information

Formula
Cs3HgI3
Alex-ID
agm005402480
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
1,210.09
ų
Cell a
10.6563
Å
Cell b
10.6563
Å
Cell c
10.6563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HgI3
Cs
6.00 · 42.9%
I
6.00 · 42.9%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-1.2150
eV/atom
Corrected total energy
-32.1710
eV
Raw total energy
-32.1710
eV

Electronic Structure

Indirect band gap
3.9119
eV
Direct band gap
3.9286
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5916
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Hg CsI

Computed at

2022-10-04 07:26:57

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: agm005402480).

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 agm005402480
data_agm005402480
_cell_length_a     10.65630
_cell_length_b     10.65630
_cell_length_c     10.65630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1210.09388
_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 0.25000 0.50000 1.00000
  Cs2 Cs 0.00000 0.75000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.75000 1.00000
  Cs4 Cs 0.75000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.00000 0.25000 1.00000
  Cs6 Cs 0.25000 0.50000 0.00000 1.00000
  I1 I 0.25000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.25000 1.00000
  I3 I 0.50000 0.75000 0.00000 1.00000
  I4 I 0.75000 0.00000 0.50000 1.00000
  I5 I 0.00000 0.50000 0.75000 1.00000
  I6 I 0.50000 0.25000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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