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Rb2Hg3Te4

Alexandria ALEX

Alex-ID: agm005665098 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Hg3Te4
Alex-ID
agm005665098
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
752.62
ų
Cell a
7.4236
Å
Cell b
10.0902
Å
Cell c
10.0902
Å
α angle
89.20
°
β angle
93.71
°
γ angle
93.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg3Te4
Rb
4.00 · 22.2%
Hg
6.00 · 33.3%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.3746
eV/atom
Corrected total energy
-37.9120
eV
Raw total energy
-37.9120
eV

Electronic Structure

Indirect band gap
0.9505
eV
Direct band gap
1.0232
eV
DOS at Fermi level
-0.1280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1074_spg15

Decomposition

Rb2Hg3Te4

Computed at

2023-06-28 01:27:46.716266

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: agm005665098).

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 agm005665098
data_agm005665098
_cell_length_a     7.42363
_cell_length_b     10.09024
_cell_length_c     10.09024
_cell_angle_alpha  89.19970
_cell_angle_beta   93.71231
_cell_angle_gamma  93.71230
_cell_volume       752.61738
_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 0.29033 0.18091 0.45179 1.00000
  Rb2 Rb 0.20967 0.54821 0.81909 1.00000
  Rb3 Rb 0.70967 0.81909 0.54821 1.00000
  Rb4 Rb 0.79033 0.45179 0.18091 1.00000
  Hg1 Hg 0.89984 0.01303 0.18547 1.00000
  Hg2 Hg 0.60016 0.81453 0.98697 1.00000
  Hg3 Hg 0.10016 0.98697 0.81453 1.00000
  Hg4 Hg 0.39984 0.18547 0.01303 1.00000
  Hg5 Hg 0.25000 0.61736 0.38264 1.00000
  Hg6 Hg 0.75000 0.38264 0.61736 1.00000
  Te1 Te 0.41993 0.92031 0.19540 1.00000
  Te2 Te 0.08007 0.80460 0.07969 1.00000
  Te3 Te 0.58007 0.07969 0.80460 1.00000
  Te4 Te 0.91993 0.19540 0.92031 1.00000
  Te5 Te 0.78097 0.14796 0.38783 1.00000
  Te6 Te 0.71903 0.61217 0.85204 1.00000
  Te7 Te 0.21903 0.85204 0.61217 1.00000
  Te8 Te 0.28097 0.38783 0.14796 1.00000
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