Navigation

HEAS Data Platform · Materials Science Database

Rb3Na3Hg8

Alexandria ALEX

Alex-ID: agm005683540 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb3Na3Hg8
Alex-ID
agm005683540
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.85
ų
Cell a
5.3161
Å
Cell b
10.0622
Å
Cell c
10.0622
Å
α angle
68.27
°
β angle
74.68
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Na3Hg8
Rb
3.00 · 21.4%
Na
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.1973
eV/atom
Corrected total energy
-12.5088
eV
Raw total energy
-12.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
6.3507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Rb3Hg5 NaHg

Computed at

2023-06-29 10:27:17.888022

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: agm005683540).

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 agm005683540
data_agm005683540
_cell_length_a     5.31609
_cell_length_b     10.06221
_cell_length_c     10.06222
_cell_angle_alpha  68.27082
_cell_angle_beta   74.68290
_cell_angle_gamma  74.68290
_cell_volume       473.85189
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.79088 0.20912 0.20912 1.00000
  Rb3 Rb 0.20912 0.79088 0.79088 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.79143 0.20857 1.00000
  Na3 Na 1.00000 0.20857 0.79143 1.00000
  Hg1 Hg 0.63720 0.07405 0.65155 1.00000
  Hg2 Hg 0.36280 0.92595 0.34845 1.00000
  Hg3 Hg 0.63720 0.65155 0.07405 1.00000
  Hg4 Hg 0.36280 0.34845 0.92595 1.00000
  Hg5 Hg 0.83383 0.80888 0.52345 1.00000
  Hg6 Hg 0.16617 0.19112 0.47655 1.00000
  Hg7 Hg 0.83383 0.52345 0.80888 1.00000
  Hg8 Hg 0.16617 0.47655 0.19112 1.00000
Get direct link