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Rb2CdHgH6

Alexandria ALEX

Alex-ID: agm004928451 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2CdHgH6
Alex-ID
agm004928451
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.77
ų
Cell a
6.0169
Å
Cell b
6.0168
Å
Cell c
6.0134
Å
α angle
62.80
°
β angle
62.80
°
γ angle
94.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CdHgH6
Rb
2.00 · 20.0%
Cd
1.00 · 10.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-23.0970
eV
Raw total energy
-23.0970
eV

Electronic Structure

Indirect band gap
0.3244
eV
Direct band gap
1.0896
eV
DOS at Fermi level
0.1615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2Hg7 RbCd11 Rb2CdH4 HgH4

Computed at

2022-07-23 14:05:15.909881

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: agm004928451).

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 agm004928451
data_agm004928451
_cell_length_a     6.01687
_cell_length_b     6.01680
_cell_length_c     6.01345
_cell_angle_alpha  62.79863
_cell_angle_beta   62.79916
_cell_angle_gamma  94.94812
_cell_volume       159.76985
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75001 0.49999 1.00000
  Cd1 Cd 1.00000 1.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  H1 H 0.22256 0.22256 0.55504 1.00000
  H2 H 0.71378 0.71382 0.99989 1.00000
  H3 H 0.22273 0.77724 0.00000 1.00000
  H4 H 0.77727 0.22276 0.00000 1.00000
  H5 H 0.28621 0.28617 0.00011 1.00000
  H6 H 0.77744 0.77744 0.44496 1.00000
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