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RbNbHg

Alexandria ALEX

Alex-ID: agm003134580 · Space group: Pm (#6)

Basic Information

Formula
RbNbHg
Alex-ID
agm003134580
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
212.53
ų
Cell a
4.3711
Å
Cell b
3.6823
Å
Cell c
13.6579
Å
α angle
104.82
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbHg
Nb
2.00 · 33.3%
Hg
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5189
eV/atom
Formation energy
0.3763
eV/atom
Corrected total energy
-20.5390
eV
Raw total energy
-20.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
3.1488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1346_spg25

Decomposition

Nb RbHg

Computed at

2015-07-04 17:58:41

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: agm003134580).

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 agm003134580
data_agm003134580
_cell_length_a     4.37112
_cell_length_b     3.68235
_cell_length_c     13.65788
_cell_angle_alpha  104.81601
_cell_angle_beta   90.02179
_cell_angle_gamma  90.00059
_cell_volume       212.52779
_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
  Nb1 Nb 0.12061 0.32603 0.42203 1.00000
  Nb2 Nb 0.12045 0.68800 0.27651 1.00000
  Hg1 Hg 0.62044 0.15974 0.24678 1.00000
  Hg2 Hg 0.62069 0.87253 0.47158 1.00000
  Rb1 Rb 0.62024 0.43781 0.01262 1.00000
  Rb2 Rb 0.12083 0.56339 0.68346 1.00000
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