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RbNa2(HgSb)2

Alexandria ALEX

Alex-ID: agm004551945 · Space group: R-3m (#166)

Basic Information

Formula
RbNa2(HgSb)2
Alex-ID
agm004551945
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.46
ų
Cell a
5.1717
Å
Cell b
5.1717
Å
Cell c
10.4705
Å
α angle
75.70
°
β angle
75.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2(HgSb)2
Rb
1.00 · 14.3%
Na
2.00 · 28.6%
Hg
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-14.6457
eV
Raw total energy
-14.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

NaHg3 Na4HgSb2 RbHgSb NaHgSb

Computed at

2022-06-22 07:52:17.983535

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: agm004551945).

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 agm004551945
data_agm004551945
_cell_length_a     5.17166
_cell_length_b     5.17166
_cell_length_c     10.47053
_cell_angle_alpha  75.70214
_cell_angle_beta   75.70214
_cell_angle_gamma  60.00000
_cell_volume       232.45641
_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 0.00000 0.00000 1.00000
  Na1 Na 0.13712 0.13712 0.58863 1.00000
  Na2 Na 0.86288 0.86288 0.41137 1.00000
  Hg1 Hg 0.57589 0.57589 0.27234 1.00000
  Hg2 Hg 0.42411 0.42411 0.72766 1.00000
  Sb1 Sb 0.75437 0.75437 0.73690 1.00000
  Sb2 Sb 0.24563 0.24563 0.26310 1.00000
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