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Rb2Hg3Te

Alexandria ALEX

Alex-ID: agm005697158 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Hg3Te
Alex-ID
agm005697158
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
469.40
ų
Cell a
6.7897
Å
Cell b
6.7897
Å
Cell c
11.3310
Å
α angle
102.75
°
β angle
102.75
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg3Te
Rb
4.00 · 33.3%
Hg
6.00 · 50.0%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.4161
eV/atom
Corrected total energy
-17.3129
eV
Raw total energy
-17.3129
eV

Electronic Structure

Indirect band gap
0.4558
eV
Direct band gap
0.5290
eV
DOS at Fermi level
-0.3358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

Rb2Te Hg

Computed at

2023-08-24 11:28:09.938144

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: agm005697158).

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 agm005697158
data_agm005697158
_cell_length_a     6.78973
_cell_length_b     6.78973
_cell_length_c     11.33101
_cell_angle_alpha  102.74525
_cell_angle_beta   102.74526
_cell_angle_gamma  105.28679
_cell_volume       469.39652
_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 0.74923 0.74923 0.00000 1.00000
  Rb3 Rb 0.75000 0.25000 0.50000 1.00000
  Rb4 Rb 0.25077 0.25077 1.00000 1.00000
  Hg1 Hg 0.67375 0.15940 0.83315 1.00000
  Hg2 Hg 0.84060 0.32625 0.16685 1.00000
  Hg3 Hg 0.32625 0.84060 0.16685 1.00000
  Hg4 Hg 0.15940 0.67375 0.83315 1.00000
  Hg5 Hg 0.83294 0.83294 0.66587 1.00000
  Hg6 Hg 0.16706 0.16706 0.33413 1.00000
  Te1 Te 0.34478 0.34478 0.68955 1.00000
  Te2 Te 0.65522 0.65522 0.31045 1.00000
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