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RbNa4Hg3

Alexandria ALEX

Alex-ID: agm006071237 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbNa4Hg3
Alex-ID
agm006071237
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
280.02
ų
Cell a
5.0483
Å
Cell b
5.0483
Å
Cell c
10.9873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa4Hg3
Na
4.00 · 50.0%
Hg
3.00 · 37.5%
Rb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-8.4599
eV
Raw total energy
-8.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1184_spg123

Decomposition

Na3Hg2 RbNaHg

Computed at

2023-09-30 12:22:13.002339

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: agm006071237).

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 agm006071237
data_agm006071237
_cell_length_a     5.04834
_cell_length_b     5.04834
_cell_length_c     10.98729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.01889
_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 0.00000 0.17131 1.00000
  Na2 Na 0.00000 0.50000 0.17131 1.00000
  Na3 Na 0.50000 0.00000 0.82869 1.00000
  Na4 Na 0.00000 0.50000 0.82869 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.36048 1.00000
  Hg3 Hg 0.50000 0.50000 0.63952 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
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