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Cs2Rb4CdHg2

Alexandria ALEX

Alex-ID: agm004569296 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Rb4CdHg2
Alex-ID
agm004569296
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
608.91
ų
Cell a
6.9618
Å
Cell b
8.5663
Å
Cell c
11.5168
Å
α angle
104.35
°
β angle
112.91
°
γ angle
78.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb4CdHg2
Cs
2.00 · 22.2%
Rb
4.00 · 44.4%
Cd
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-7.9193
eV
Raw total energy
-7.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
7.1405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_317_spg2

Decomposition

CsRbCd Rb3Hg CsRbHg Rb2Cd3

Computed at

2022-06-20 08:37:06.263516

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: agm004569296).

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 agm004569296
data_agm004569296
_cell_length_a     6.96179
_cell_length_b     8.56629
_cell_length_c     11.51675
_cell_angle_alpha  104.34954
_cell_angle_beta   112.90961
_cell_angle_gamma  78.56732
_cell_volume       608.91157
_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 0.31553 0.67829 0.31481 1.00000
  Cs2 Cs 0.68447 0.32171 0.68519 1.00000
  Rb1 Rb 0.59698 0.76425 0.04682 1.00000
  Rb2 Rb 0.01931 0.77447 0.65982 1.00000
  Rb3 Rb 0.40302 0.23575 0.95318 1.00000
  Rb4 Rb 0.98069 0.22553 0.34018 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.94238 0.36949 0.05527 1.00000
  Hg2 Hg 0.05762 0.63051 0.94473 1.00000
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