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CsMn2HgI8

Alexandria ALEX

Alex-ID: agm004884045 · Space group: R-3 (#148)

Basic Information

Formula
CsMn2HgI8
Alex-ID
agm004884045
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
519.05
ų
Cell a
7.4681
Å
Cell b
7.4681
Å
Cell c
11.5791
Å
α angle
71.19
°
β angle
71.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn2HgI8
Cs
1.00 · 8.3%
Mn
2.00 · 16.7%
Hg
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.4965
eV/atom
Corrected total energy
-37.9151
eV
Raw total energy
-37.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0135
Total magnetisation
8.9999
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

MnHgI4 CsI4 Cs2MnI4 MnI2

Computed at

2023-01-08 23:21:48.826198

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: agm004884045).

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 agm004884045
data_agm004884045
_cell_length_a     7.46806
_cell_length_b     7.46806
_cell_length_c     11.57905
_cell_angle_alpha  71.18695
_cell_angle_beta   71.18695
_cell_angle_gamma  60.00000
_cell_volume       519.04684
_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
  Mn1 Mn 0.25379 0.25379 0.23863 1.00000
  Mn2 Mn 0.74621 0.74621 0.76137 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.17291 0.17291 0.48128 1.00000
  I2 I 0.61599 0.28023 0.16942 1.00000
  I3 I 0.82709 0.82709 0.51872 1.00000
  I4 I 0.93437 0.61599 0.16942 1.00000
  I5 I 0.06563 0.38401 0.83058 1.00000
  I6 I 0.28023 0.93437 0.16942 1.00000
  I7 I 0.71977 0.06563 0.83058 1.00000
  I8 I 0.38401 0.71977 0.83058 1.00000
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