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RbHgTe2

Alexandria ALEX

Alex-ID: agm002879871 · Space group: I-42d (#122)

Basic Information

Formula
RbHgTe2
Alex-ID
agm002879871
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
314.84
ų
Cell a
8.7694
Å
Cell b
8.7694
Å
Cell c
7.4305
Å
α angle
53.84
°
β angle
53.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHgTe2
Te
4.00 · 50.0%
Hg
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-18.2445
eV
Raw total energy
-18.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Rb2Te5 Rb2Hg3Te4 Rb2HgTe2

Computed at

2015-03-30 18:45:22

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: agm002879871).

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 agm002879871
data_agm002879871
_cell_length_a     8.76937
_cell_length_b     8.76937
_cell_length_c     7.43045
_cell_angle_alpha  53.83617
_cell_angle_beta   53.83617
_cell_angle_gamma  90.00000
_cell_volume       314.83517
_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
  Te1 Te 0.70720 0.12500 0.25000 1.00000
  Te2 Te 0.04280 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.29280 0.75000 1.00000
  Te4 Te 0.87500 0.95720 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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