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Cs(In3Hg4)2

Alexandria ALEX

Alex-ID: agm072136136 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs(In3Hg4)2
Alex-ID
agm072136136
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
445.73
ų
Cell a
7.7833
Å
Cell b
7.7833
Å
Cell c
7.7833
Å
α angle
78.32
°
β angle
78.32
°
γ angle
78.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(In3Hg4)2
Cs
1.00 · 6.7%
In
6.00 · 40.0%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-19.8208
eV
Raw total energy
-19.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Cs5Hg19 Hg In

Computed at

2024-10-06 14:12:06.018829

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: agm072136136).

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 agm072136136
data_agm072136136
_cell_length_a     7.78331
_cell_length_b     7.78331
_cell_length_c     7.78331
_cell_angle_alpha  78.32005
_cell_angle_beta   78.32005
_cell_angle_gamma  78.32005
_cell_volume       445.73339
_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 0.00000 1.00000
  In1 In 0.79092 0.62804 0.40402 1.00000
  In2 In 0.62804 0.40402 0.79092 1.00000
  In3 In 0.40402 0.79092 0.62804 1.00000
  In4 In 0.20908 0.37196 0.59598 1.00000
  In5 In 0.37196 0.59598 0.20908 1.00000
  In6 In 0.59598 0.20908 0.37196 1.00000
  Hg1 Hg 0.77385 0.77385 0.77385 1.00000
  Hg2 Hg 0.22615 0.22615 0.22615 1.00000
  Hg3 Hg 0.18981 0.53784 0.91554 1.00000
  Hg4 Hg 0.53784 0.91554 0.18981 1.00000
  Hg5 Hg 0.91554 0.18981 0.53784 1.00000
  Hg6 Hg 0.81019 0.46216 0.08446 1.00000
  Hg7 Hg 0.46216 0.08446 0.81019 1.00000
  Hg8 Hg 0.08446 0.81019 0.46216 1.00000
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