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Rb2HgTe2H

Alexandria ALEX

Alex-ID: agm004750720 · Space group: Ibam (#72)

Basic Information

Formula
Rb2HgTe2H
Alex-ID
agm004750720
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
427.23
ų
Cell a
7.3871
Å
Cell b
8.0239
Å
Cell c
9.0383
Å
α angle
116.35
°
β angle
114.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgTe2H
Rb
4.00 · 33.3%
Hg
2.00 · 16.7%
Te
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3142
eV/atom
Formation energy
-0.3201
eV/atom
Corrected total energy
-27.4790
eV
Raw total energy
-27.4790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2160
eV
DOS at Fermi level
2.3906
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D2_274_spg72

Decomposition

RbTeH3 HgH4 Rb2HgTe2

Computed at

2022-07-11 22:42:29.425755

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: agm004750720).

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 agm004750720
data_agm004750720
_cell_length_a     7.38712
_cell_length_b     8.02391
_cell_length_c     9.03827
_cell_angle_alpha  116.35204
_cell_angle_beta   114.12056
_cell_angle_gamma  90.00000
_cell_volume       427.23145
_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 0.63242 0.97208 0.26484 1.00000
  Rb2 Rb 0.13242 0.29276 0.26484 1.00000
  Rb3 Rb 0.86758 0.70724 0.73516 1.00000
  Rb4 Rb 0.36758 0.02792 0.73516 1.00000
  Hg1 Hg 0.75000 0.50000 0.00000 1.00000
  Hg2 Hg 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.39376 0.59840 0.78751 1.00000
  Te2 Te 0.60624 0.40160 0.21249 1.00000
  Te3 Te 0.10624 0.81089 0.21249 1.00000
  Te4 Te 0.89376 0.18911 0.78751 1.00000
  H1 H 0.25000 0.00000 0.00000 1.00000
  H2 H 0.75000 0.00000 0.00000 1.00000
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