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Rb6NaHg2

Alexandria ALEX

Alex-ID: agm003484544 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb6NaHg2
Alex-ID
agm003484544
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,088.55
ų
Cell a
11.2474
Å
Cell b
11.2474
Å
Cell c
11.2474
Å
α angle
104.27
°
β angle
112.55
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6NaHg2
Rb
12.00 · 66.7%
Na
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.0893
eV/atom
Corrected total energy
-17.2994
eV
Raw total energy
-17.2994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
11.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Rb3Hg RbNaHg Rb

Computed at

2022-02-28 17:17:03.669565

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: agm003484544).

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 agm003484544
data_agm003484544
_cell_length_a     11.24742
_cell_length_b     11.24742
_cell_length_c     11.24742
_cell_angle_alpha  104.26848
_cell_angle_beta   112.55447
_cell_angle_gamma  111.71393
_cell_volume       1088.55282
_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 0.52549 0.71222 0.81327 1.00000
  Rb2 Rb 0.47451 0.28778 0.18673 1.00000
  Rb3 Rb 0.10105 0.28778 0.81327 1.00000
  Rb4 Rb 0.89895 0.71222 0.18673 1.00000
  Rb5 Rb 0.79456 0.76119 0.55575 1.00000
  Rb6 Rb 0.20544 0.23881 0.44425 1.00000
  Rb7 Rb 0.20544 0.76119 0.96663 1.00000
  Rb8 Rb 0.79456 0.23881 0.03337 1.00000
  Rb9 Rb 0.69597 0.37179 0.67582 1.00000
  Rb10 Rb 0.30403 0.62821 0.32418 1.00000
  Rb11 Rb 0.30403 0.97985 0.67582 1.00000
  Rb12 Rb 0.69597 0.02015 0.32418 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.38831 0.88831 1.00000
  Hg2 Hg 0.50000 0.61169 0.11169 1.00000
  Hg3 Hg 0.62971 1.00000 0.62971 1.00000
  Hg4 Hg 0.37029 0.00000 0.37029 1.00000
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