Navigation

HEAS Data Platform · Materials Science Database

Rb8Hg4P

Alexandria ALEX

Alex-ID: agm097792830 · Space group: Cm (#8)

Basic Information

Formula
Rb8Hg4P
Alex-ID
agm097792830
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
668.75
ų
Cell a
5.5067
Å
Cell b
14.0084
Å
Cell c
13.9821
Å
α angle
140.75
°
β angle
100.84
°
γ angle
79.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Hg4P
Rb
8.00 · 61.5%
Hg
4.00 · 30.8%
P
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-16.2146
eV
Raw total energy
-16.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1217_spg1

Decomposition

Rb2Hg Rb4HgP2 RbHg

Computed at

2025-06-18 06:07:03

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: agm097792830).

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 agm097792830
data_agm097792830
_cell_length_a     5.50666
_cell_length_b     14.00841
_cell_length_c     13.98210
_cell_angle_alpha  140.75308
_cell_angle_beta   100.83694
_cell_angle_gamma  79.25355
_cell_volume       668.75453
_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 0.42445 0.82034 0.18377 1.00000
  Rb2 Rb 0.20418 0.28743 0.12472 1.00000
  Rb3 Rb 0.09802 0.32594 0.67840 1.00000
  Rb4 Rb 0.20411 0.87328 0.71131 1.00000
  Rb5 Rb 0.64974 0.18725 0.29127 1.00000
  Rb6 Rb 0.62810 0.64435 0.35220 1.00000
  Rb7 Rb 0.64966 0.70975 0.81398 1.00000
  Rb8 Rb 0.63552 0.18315 0.81065 1.00000
  Hg1 Hg 0.10971 0.96769 0.03333 1.00000
  Hg2 Hg 0.03627 0.56568 0.10590 1.00000
  Hg3 Hg 0.08152 0.49129 0.50857 1.00000
  Hg4 Hg 0.03850 0.89415 0.43607 1.00000
  P1 P 0.74022 0.04969 0.94983 1.00000
Get direct link