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Rb2CdHg6Pd

Alexandria ALEX

Alex-ID: agm004928652 · Space group: Immm (#71)

Basic Information

Formula
Rb2CdHg6Pd
Alex-ID
agm004928652
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.77
ų
Cell a
7.8435
Å
Cell b
7.8448
Å
Cell c
7.9369
Å
α angle
59.75
°
β angle
59.76
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CdHg6Pd
Rb
2.00 · 20.0%
Cd
1.00 · 10.0%
Hg
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-11.6440
eV
Raw total energy
-11.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.1249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2Hg7 RbHg2 CdPd

Computed at

2022-08-02 06:48:27.741571

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: agm004928652).

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 agm004928652
data_agm004928652
_cell_length_a     7.84345
_cell_length_b     7.84479
_cell_length_c     7.93693
_cell_angle_alpha  59.75492
_cell_angle_beta   59.76205
_cell_angle_gamma  90.00572
_cell_volume       342.76912
_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 0.75012 0.25001 0.49986 1.00000
  Rb2 Rb 0.24988 0.74999 0.50013 1.00000
  Cd1 Cd 1.00000 1.00000 0.00000 1.00000
  Hg1 Hg 0.25717 0.25718 0.48503 1.00000
  Hg2 Hg 0.74279 0.74287 0.00001 1.00000
  Hg3 Hg 0.25729 0.74286 0.00002 1.00000
  Hg4 Hg 0.74270 0.25714 0.99998 1.00000
  Hg5 Hg 0.25721 0.25713 1.00000 1.00000
  Hg6 Hg 0.74283 0.74282 0.51497 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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