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Cs2Rb2CdHg2

Alexandria ALEX

Alex-ID: agm004545720 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Rb2CdHg2
Alex-ID
agm004545720
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.59
ų
Cell a
6.4830
Å
Cell b
8.0775
Å
Cell c
9.3098
Å
α angle
61.74
°
β angle
69.68
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2CdHg2
Cs
2.00 · 28.6%
Rb
2.00 · 28.6%
Cd
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.1134
eV/atom
Corrected total energy
-6.0873
eV
Raw total energy
-6.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
5.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

CsRbHg Rb2Cd3 CsHg

Computed at

2022-06-23 00:56:18.484023

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: agm004545720).

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 agm004545720
data_agm004545720
_cell_length_a     6.48302
_cell_length_b     8.07749
_cell_length_c     9.30976
_cell_angle_alpha  61.73726
_cell_angle_beta   69.68326
_cell_angle_gamma  90.01955
_cell_volume       394.59440
_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 0.16864 0.57044 0.66392 1.00000
  Cs2 Cs 0.83136 0.42956 0.33608 1.00000
  Rb1 Rb 0.42217 0.14377 0.15638 1.00000
  Rb2 Rb 0.57783 0.85623 0.84362 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.19237 0.10965 0.61335 1.00000
  Hg2 Hg 0.80763 0.89035 0.38665 1.00000
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