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Rb4CuHg2

Alexandria ALEX

Alex-ID: agm096769034 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb4CuHg2
Alex-ID
agm096769034
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
338.55
ų
Cell a
5.2691
Å
Cell b
6.0709
Å
Cell c
10.5847
Å
α angle
90.00
°
β angle
89.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CuHg2
Rb
4.00 · 57.1%
Cu
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-8.6566
eV
Raw total energy
-8.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Rb2Hg Cu

Computed at

2025-04-10 17:23:13

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: agm096769034).

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 agm096769034
data_agm096769034
_cell_length_a     5.26909
_cell_length_b     6.07091
_cell_length_c     10.58474
_cell_angle_alpha  90.00000
_cell_angle_beta   89.16332
_cell_angle_gamma  90.00000
_cell_volume       338.55083
_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 0.76476 0.50000 0.65837 1.00000
  Rb2 Rb 0.77972 0.00000 0.17423 1.00000
  Rb3 Rb 0.22028 0.00000 0.82577 1.00000
  Rb4 Rb 0.23524 0.50000 0.34163 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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