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Rb2Pr(HgTe2)2

Alexandria ALEX

Alex-ID: agm004560232 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pr(HgTe2)2
Alex-ID
agm004560232
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.36
ų
Cell a
4.9629
Å
Cell b
8.6320
Å
Cell c
8.9171
Å
α angle
108.48
°
β angle
106.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pr(HgTe2)2
Rb
2.00 · 22.2%
Pr
1.00 · 11.1%
Hg
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.7902
eV/atom
Corrected total energy
-27.1198
eV
Raw total energy
-27.1198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_238_spg12

Decomposition

RbPrTe2 Rb2Hg3Te4 Hg

Computed at

2022-06-19 20:17:38.318033

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: agm004560232).

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 agm004560232
data_agm004560232
_cell_length_a     4.96286
_cell_length_b     8.63198
_cell_length_c     8.91710
_cell_angle_alpha  108.47941
_cell_angle_beta   106.15744
_cell_angle_gamma  90.00000
_cell_volume       346.35938
_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 0.13283 0.58235 0.26566 1.00000
  Rb2 Rb 0.86717 0.41765 0.73434 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66838 0.99512 0.33676 1.00000
  Hg2 Hg 0.33162 0.00488 0.66324 1.00000
  Te1 Te 0.20018 0.18602 0.40035 1.00000
  Te2 Te 0.79982 0.81398 0.59965 1.00000
  Te3 Te 0.50128 0.75136 0.00255 1.00000
  Te4 Te 0.49872 0.24864 0.99745 1.00000
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