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Rb3(HgTe2)2

Alexandria ALEX

Alex-ID: agm005657088 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(HgTe2)2
Alex-ID
agm005657088
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.50
ų
Cell a
5.0016
Å
Cell b
8.2678
Å
Cell c
9.8397
Å
α angle
110.63
°
β angle
104.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(HgTe2)2
Rb
3.00 · 33.3%
Hg
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.5963
eV/atom
Corrected total energy
-21.5583
eV
Raw total energy
-21.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.8667
Total magnetisation
0.0062
μB

Additional Information

Prototype ID

A2B3C4_666_spg12

Decomposition

Rb2Te5 Rb2Hg3Te4 Rb2HgTe2

Computed at

2023-06-30 21:29:57.728441

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: agm005657088).

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 agm005657088
data_agm005657088
_cell_length_a     5.00163
_cell_length_b     8.26784
_cell_length_c     9.83971
_cell_angle_alpha  110.62670
_cell_angle_beta   104.72691
_cell_angle_gamma  89.99686
_cell_volume       366.49896
_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 0.13716 0.56679 0.27424 1.00000
  Rb2 Rb 0.86284 0.43321 0.72576 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66463 0.96699 0.32960 1.00000
  Hg2 Hg 0.33537 0.03301 0.67040 1.00000
  Te1 Te 0.51737 0.69669 0.03488 1.00000
  Te2 Te 0.20859 0.17674 0.41751 1.00000
  Te3 Te 0.48263 0.30331 0.96512 1.00000
  Te4 Te 0.79141 0.82326 0.58249 1.00000
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