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Rb5Na4Hg

Alexandria ALEX

Alex-ID: agm006117468 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb5Na4Hg
Alex-ID
agm006117468
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
571.89
ų
Cell a
4.7944
Å
Cell b
4.7944
Å
Cell c
24.8792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Na4Hg
Rb
5.00 · 50.0%
Na
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-10.4864
eV
Raw total energy
-10.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7400
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Na8Hg3 Rb Na

Computed at

2023-10-17 15:07:07

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: agm006117468).

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 agm006117468
data_agm006117468
_cell_length_a     4.79444
_cell_length_b     4.79444
_cell_length_c     24.87920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.88864
_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 0.08439 1.00000
  Rb2 Rb 0.50000 0.50000 0.29063 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.70937 1.00000
  Rb5 Rb 0.50000 0.50000 0.91561 1.00000
  Na1 Na 0.00000 0.00000 0.18512 1.00000
  Na2 Na 0.00000 1.00000 0.39464 1.00000
  Na3 Na 0.00000 0.00000 0.60536 1.00000
  Na4 Na 0.00000 1.00000 0.81488 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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