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Rb2Cd5Hg

Alexandria ALEX

Alex-ID: agm005990430 · Space group: Cmcm (#63)

Basic Information

Formula
Rb2Cd5Hg
Alex-ID
agm005990430
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
528.00
ų
Cell a
5.2922
Å
Cell b
9.7408
Å
Cell c
10.6425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd5Hg
Rb
4.00 · 25.0%
Cd
10.00 · 62.5%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.0735
eV/atom
Corrected total energy
-15.0046
eV
Raw total energy
-15.0046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
8.2549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Rb3Cd16 Rb2Cd3 RbHg

Computed at

2023-09-10 12:39:07

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: agm005990430).

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 agm005990430
data_agm005990430
_cell_length_a     5.29222
_cell_length_b     9.74085
_cell_length_c     10.64247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.76253
_cell_volume       527.99677
_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 0.80457 0.60915 0.75000 1.00000
  Rb2 Rb 0.19543 0.39085 0.25000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.18886 0.37772 0.88701 1.00000
  Cd2 Cd 0.81114 0.62228 0.11299 1.00000
  Cd3 Cd 0.18886 0.37772 0.61299 1.00000
  Cd4 Cd 0.81114 0.62228 0.38701 1.00000
  Cd5 Cd 0.34207 0.68414 0.98479 1.00000
  Cd6 Cd 0.65793 0.31586 0.01521 1.00000
  Cd7 Cd 0.34207 0.68414 0.51521 1.00000
  Cd8 Cd 0.65793 0.31586 0.48479 1.00000
  Cd9 Cd 0.60139 0.20278 0.75000 1.00000
  Cd10 Cd 0.39861 0.79722 0.25000 1.00000
  Hg1 Hg 0.43953 0.87905 0.75000 1.00000
  Hg2 Hg 0.56047 0.12095 0.25000 1.00000
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