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RbNa3Hg2

Alexandria ALEX

Alex-ID: agm017158615 · Space group: P2_1/m (#11)

Basic Information

Formula
RbNa3Hg2
Alex-ID
agm017158615
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
421.52
ų
Cell a
8.0594
Å
Cell b
6.4336
Å
Cell c
8.1671
Å
α angle
90.00
°
β angle
95.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa3Hg2
Rb
2.00 · 16.7%
Na
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.1405
eV/atom
Corrected total energy
-12.9795
eV
Raw total energy
-12.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
5.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2272_spg15

Decomposition

Na3Hg2 RbNaHg Na8Hg3

Computed at

2025-04-15 06:59:18

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: agm017158615).

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 agm017158615
data_agm017158615
_cell_length_a     8.05942
_cell_length_b     6.43358
_cell_length_c     8.16707
_cell_angle_alpha  90.00000
_cell_angle_beta   95.50152
_cell_angle_gamma  90.00000
_cell_volume       421.51968
_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 0.37688 0.25000 0.37885 1.00000
  Rb2 Rb 0.62312 0.75000 0.62115 1.00000
  Na1 Na 0.43422 0.75000 0.07326 1.00000
  Na2 Na 0.07442 0.75000 0.43283 1.00000
  Na3 Na 0.56578 0.25000 0.92674 1.00000
  Na4 Na 0.97155 0.75000 0.97482 1.00000
  Na5 Na 0.02845 0.25000 0.02518 1.00000
  Na6 Na 0.92558 0.25000 0.56717 1.00000
  Hg1 Hg 0.76730 0.49862 0.23522 1.00000
  Hg2 Hg 0.76730 0.00138 0.23522 1.00000
  Hg3 Hg 0.23270 0.99862 0.76478 1.00000
  Hg4 Hg 0.23270 0.50138 0.76478 1.00000
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