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RbNaHg

Alexandria ALEX

Alex-ID: agm078060237 · Space group: I4/mmm (#139)

Basic Information

Formula
RbNaHg
Alex-ID
agm078060237
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
247.66
ų
Cell a
9.9039
Å
Cell b
9.9039
Å
Cell c
9.9039
Å
α angle
149.63
°
β angle
149.63
°
γ angle
43.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaHg
Rb
2.00 · 33.3%
Na
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.1468
eV/atom
Corrected total energy
-6.1757
eV
Raw total energy
-6.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.4640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7303_spg12

Decomposition

RbNaHg

Computed at

2025-03-05 06:48:42

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: agm078060237).

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 agm078060237
data_agm078060237
_cell_length_a     9.90394
_cell_length_b     9.90394
_cell_length_c     9.90394
_cell_angle_alpha  149.62915
_cell_angle_beta   149.62915
_cell_angle_gamma  43.48605
_cell_volume       247.65569
_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 0.32292 0.32292 0.00000 1.00000
  Rb2 Rb 0.67708 0.67708 1.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.11033 0.11033 1.00000 1.00000
  Hg2 Hg 0.88967 0.88967 0.00000 1.00000
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