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Rb3Cd6Hg

Alexandria ALEX

Alex-ID: agm006040720 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Cd6Hg
Alex-ID
agm006040720
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.47
ų
Cell a
7.0829
Å
Cell b
7.4802
Å
Cell c
9.1444
Å
α angle
54.33
°
β angle
67.21
°
γ angle
61.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Cd6Hg
Rb
3.00 · 30.0%
Cd
6.00 · 60.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-9.0819
eV
Raw total energy
-9.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1029_spg12

Decomposition

Rb3Cd16 Rb2Cd3 RbHg

Computed at

2023-09-20 15:50:49

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: agm006040720).

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 agm006040720
data_agm006040720
_cell_length_a     7.08295
_cell_length_b     7.48019
_cell_length_c     9.14435
_cell_angle_alpha  54.32912
_cell_angle_beta   67.21431
_cell_angle_gamma  61.74172
_cell_volume       342.46657
_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
  Rb1 Rb 0.50585 0.72583 0.26247 1.00000
  Rb2 Rb 0.49415 0.27417 0.73753 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.96123 0.68516 0.81287 1.00000
  Cd2 Cd 0.45927 0.31484 0.18713 1.00000
  Cd3 Cd 0.03877 0.31484 0.18713 1.00000
  Cd4 Cd 0.54073 0.68516 0.81287 1.00000
  Cd5 Cd 0.78380 0.98251 0.44988 1.00000
  Cd6 Cd 0.21620 0.01749 0.55012 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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