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Rb3NaHg3

Alexandria ALEX

Alex-ID: agm005402274 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Rb3NaHg3
Alex-ID
agm005402274
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
975.38
ų
Cell a
9.9172
Å
Cell b
9.9172
Å
Cell c
9.9172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaHg3
Na
2.00 · 14.3%
Hg
6.00 · 42.9%
Rb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3033
eV/atom
Formation energy
0.1095
eV/atom
Corrected total energy
-9.0764
eV
Raw total energy
-9.0764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8077
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

RbNaHg RbHg

Computed at

2022-10-05 18:50:59

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: agm005402274).

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 agm005402274
data_agm005402274
_cell_length_a     9.91725
_cell_length_b     9.91725
_cell_length_c     9.91725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       975.37947
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.25000 0.50000 1.00000
  Hg2 Hg 0.00000 0.75000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.75000 1.00000
  Hg4 Hg 0.75000 0.50000 0.00000 1.00000
  Hg5 Hg 0.50000 0.00000 0.25000 1.00000
  Hg6 Hg 0.25000 0.50000 0.00000 1.00000
  Rb1 Rb 0.25000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.25000 1.00000
  Rb3 Rb 0.50000 0.75000 0.00000 1.00000
  Rb4 Rb 0.75000 0.00000 0.50000 1.00000
  Rb5 Rb 0.00000 0.50000 0.75000 1.00000
  Rb6 Rb 0.50000 0.25000 0.00000 1.00000
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