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Rb5CuHgO2

Alexandria ALEX

Alex-ID: agm005148391 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb5CuHgO2
Alex-ID
agm005148391
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
319.29
ų
Cell a
5.8053
Å
Cell b
5.8053
Å
Cell c
9.4741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5CuHgO2
Rb
5.00 · 55.6%
Cu
1.00 · 11.1%
Hg
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.8340
eV/atom
Corrected total energy
-26.7813
eV
Raw total energy
-25.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.6927
Total magnetisation
-0.0055
μB

Additional Information

Prototype ID

ABC2D5_30_spg123

Decomposition

Rb2Hg Rb3CuO2

Computed at

2023-01-17 05:11:50.014431

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: agm005148391).

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 agm005148391
data_agm005148391
_cell_length_a     5.80527
_cell_length_b     5.80527
_cell_length_c     9.47408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.28781
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.78793 1.00000
  Rb3 Rb 0.50000 0.00000 0.21207 1.00000
  Rb4 Rb 0.00000 0.50000 0.21207 1.00000
  Rb5 Rb 0.50000 0.00000 0.78793 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.19229 1.00000
  O2 O 0.00000 0.00000 0.80771 1.00000
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