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Rb2(ZrTe2)3

Alexandria ALEX

Alex-ID: agm005603700 · Space group: C2/m (#12)

Basic Information

Formula
Rb2(ZrTe2)3
Alex-ID
agm005603700
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.83
ų
Cell a
7.0773
Å
Cell b
7.0793
Å
Cell c
9.3139
Å
α angle
82.68
°
β angle
75.24
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(ZrTe2)3
Rb
2.00 · 18.2%
Zr
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.9797
eV/atom
Corrected total energy
-57.2061
eV
Raw total energy
-57.2061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.0925
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Rb(Zr3Te4)3 Rb(ZrTe2)2 Rb2ZrTe3

Computed at

2023-06-12 20:34:50.756783

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: agm005603700).

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 agm005603700
data_agm005603700
_cell_length_a     7.07732
_cell_length_b     7.07931
_cell_length_c     9.31389
_cell_angle_alpha  82.68418
_cell_angle_beta   75.24132
_cell_angle_gamma  60.00932
_cell_volume       390.83346
_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 0.16619 0.66761 0.50000 1.00000
  Rb2 Rb 0.83381 0.33239 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.33138 0.33725 1.00000 1.00000
  Zr3 Zr 0.66862 0.66275 0.00000 1.00000
  Te1 Te 0.39906 0.67053 0.80368 1.00000
  Te2 Te 0.72815 1.00000 0.80531 1.00000
  Te3 Te 0.06959 0.32947 0.80368 1.00000
  Te4 Te 0.27185 0.00000 0.19469 1.00000
  Te5 Te 0.60094 0.32947 0.19632 1.00000
  Te6 Te 0.93041 0.67053 0.19632 1.00000
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