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Rb3(Hg2Te)2

Alexandria ALEX

Alex-ID: agm005607153 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(Hg2Te)2
Alex-ID
agm005607153
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.46
ų
Cell a
5.1696
Å
Cell b
7.3823
Å
Cell c
10.8796
Å
α angle
67.38
°
β angle
76.26
°
γ angle
69.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(Hg2Te)2
Rb
3.00 · 33.3%
Hg
4.00 · 44.4%
Te
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.4990
eV/atom
Corrected total energy
-15.1206
eV
Raw total energy
-15.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

Rb2HgTe2 Rb2Te Hg

Computed at

2023-06-28 01:09:51.366790

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: agm005607153).

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 agm005607153
data_agm005607153
_cell_length_a     5.16964
_cell_length_b     7.38231
_cell_length_c     10.87961
_cell_angle_alpha  67.38097
_cell_angle_beta   76.25599
_cell_angle_gamma  69.50433
_cell_volume       356.45767
_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 0.31725 0.73033 0.63517 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.68275 0.26967 0.36483 1.00000
  Hg1 Hg 0.26851 0.39903 0.06395 1.00000
  Hg2 Hg 0.73149 0.60097 0.93605 1.00000
  Hg3 Hg 0.99746 0.34952 0.65556 1.00000
  Hg4 Hg 0.00254 0.65048 0.34444 1.00000
  Te1 Te 0.38341 0.97488 0.25830 1.00000
  Te2 Te 0.61659 0.02512 0.74170 1.00000
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