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Rb5CdHg

Alexandria ALEX

Alex-ID: agm005765632 · Space group: C2/c (#15)

Basic Information

Formula
Rb5CdHg
Alex-ID
agm005765632
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
909.96
ų
Cell a
9.9521
Å
Cell b
9.9521
Å
Cell c
11.3695
Å
α angle
65.06
°
β angle
65.06
°
γ angle
88.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5CdHg
Rb
10.00 · 71.4%
Cd
2.00 · 14.3%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-12.2062
eV
Raw total energy
-12.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3634
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_362_spg15

Decomposition

Rb3Hg Rb2Cd3 Rb

Computed at

2023-07-15 00:31:53.278553

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: agm005765632).

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 agm005765632
data_agm005765632
_cell_length_a     9.95213
_cell_length_b     9.95213
_cell_length_c     11.36946
_cell_angle_alpha  65.05775
_cell_angle_beta   65.05775
_cell_angle_gamma  88.49602
_cell_volume       909.95658
_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 0.71632 0.87738 0.41194 1.00000
  Rb2 Rb 0.81769 0.13679 0.62492 1.00000
  Rb3 Rb 0.37738 0.21632 0.91194 1.00000
  Rb4 Rb 0.05584 0.44416 0.75000 1.00000
  Rb5 Rb 0.36321 0.68231 0.87508 1.00000
  Rb6 Rb 0.63679 0.31769 0.12492 1.00000
  Rb7 Rb 0.94416 0.55584 0.25000 1.00000
  Rb8 Rb 0.62262 0.78368 0.08806 1.00000
  Rb9 Rb 0.18231 0.86321 0.37508 1.00000
  Rb10 Rb 0.28368 0.12262 0.58806 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.78618 0.71382 0.75000 1.00000
  Hg2 Hg 0.21382 0.28618 0.25000 1.00000
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