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Rb8Na2Hg3

Alexandria ALEX

Alex-ID: agm005633652 · Space group: Cmmm (#65)

Basic Information

Formula
Rb8Na2Hg3
Alex-ID
agm005633652
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
807.57
ų
Cell a
6.5508
Å
Cell b
13.0515
Å
Cell c
11.4884
Å
α angle
124.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Na2Hg3
Rb
8.00 · 61.5%
Na
2.00 · 15.4%
Hg
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.0308
eV/atom
Corrected total energy
-11.8617
eV
Raw total energy
-11.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
10.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Rb3Hg RbNaHg Rb

Computed at

2023-06-16 01:45:10.995517

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: agm005633652).

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 agm005633652
data_agm005633652
_cell_length_a     6.55075
_cell_length_b     13.05150
_cell_length_c     11.48844
_cell_angle_alpha  124.69676
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00000
_cell_volume       807.56537
_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 0.00000 0.61748 0.23505 1.00000
  Rb2 Rb 1.00000 0.38252 0.76495 1.00000
  Rb3 Rb 1.00000 0.11330 0.22653 1.00000
  Rb4 Rb 0.00000 0.88670 0.77347 1.00000
  Rb5 Rb 0.50000 0.63438 0.76947 1.00000
  Rb6 Rb 0.50000 0.13608 0.77069 1.00000
  Rb7 Rb 0.50000 0.86392 0.22931 1.00000
  Rb8 Rb 0.50000 0.36562 0.23053 1.00000
  Na1 Na 0.50000 0.24202 0.48572 1.00000
  Na2 Na 0.50000 0.75798 0.51428 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.24847 0.00020 1.00000
  Hg3 Hg 0.00000 0.75153 0.99980 1.00000
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