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CsInHg11

Alexandria ALEX

Alex-ID: agm005704973 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsInHg11
Alex-ID
agm005704973
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.07
ų
Cell a
6.4172
Å
Cell b
8.8717
Å
Cell c
8.2395
Å
α angle
81.42
°
β angle
67.08
°
γ angle
67.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInHg11
Cs
1.00 · 7.7%
In
1.00 · 7.7%
Hg
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0295
eV/atom
Corrected total energy
-7.9801
eV
Raw total energy
-7.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.8101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Cs5Hg19 Hg In

Computed at

2023-06-29 16:06:55.033736

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: agm005704973).

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 agm005704973
data_agm005704973
_cell_length_a     6.41717
_cell_length_b     8.87165
_cell_length_c     8.23954
_cell_angle_alpha  81.41786
_cell_angle_beta   67.08199
_cell_angle_gamma  67.46735
_cell_volume       399.07397
_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 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.27338 0.23040 0.23119 1.00000
  Hg2 Hg 0.72662 0.76960 0.76881 1.00000
  Hg3 Hg 0.49543 0.76960 0.23119 1.00000
  Hg4 Hg 0.50457 0.23040 0.76881 1.00000
  Hg5 Hg 0.35849 0.64727 0.64383 1.00000
  Hg6 Hg 0.64151 0.35273 0.35617 1.00000
  Hg7 Hg 0.99768 0.35273 0.64383 1.00000
  Hg8 Hg 0.00232 0.64727 0.35617 1.00000
  Hg9 Hg 0.00000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
  Hg11 Hg 0.00000 0.00000 0.50000 1.00000
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