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Rb2ZnHg3

Alexandria ALEX

Alex-ID: agm005870100 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2ZnHg3
Alex-ID
agm005870100
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
443.37
ų
Cell a
7.0470
Å
Cell b
7.0470
Å
Cell c
10.1732
Å
α angle
109.20
°
β angle
109.20
°
γ angle
92.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnHg3
Rb
4.00 · 33.3%
Zn
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-10.0294
eV
Raw total energy
-10.0294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.2576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Rb3Hg5 RbZn13 RbHg

Computed at

2023-08-25 12:04:24.428897

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: agm005870100).

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 agm005870100
data_agm005870100
_cell_length_a     7.04696
_cell_length_b     7.04696
_cell_length_c     10.17318
_cell_angle_alpha  109.20136
_cell_angle_beta   109.20136
_cell_angle_gamma  92.88974
_cell_volume       443.37090
_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 0.25000 0.75000 0.50000 1.00000
  Rb2 Rb 0.76077 0.76077 0.00000 1.00000
  Rb3 Rb 0.75000 0.25000 0.50000 1.00000
  Rb4 Rb 0.23923 0.23923 1.00000 1.00000
  Zn1 Zn 0.33231 0.33231 0.66463 1.00000
  Zn2 Zn 0.66769 0.66769 0.33537 1.00000
  Hg1 Hg 0.65050 0.17751 0.82801 1.00000
  Hg2 Hg 0.82249 0.34950 0.17199 1.00000
  Hg3 Hg 0.34950 0.82249 0.17199 1.00000
  Hg4 Hg 0.17751 0.65050 0.82801 1.00000
  Hg5 Hg 0.82639 0.82639 0.65279 1.00000
  Hg6 Hg 0.17361 0.17361 0.34721 1.00000
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