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RbZr5Te8

Alexandria ALEX

Alex-ID: agm006116045 · Space group: C2/m (#12)

Basic Information

Formula
RbZr5Te8
Alex-ID
agm006116045
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.51
ų
Cell a
3.9841
Å
Cell b
10.2756
Å
Cell c
10.8192
Å
α angle
104.23
°
β angle
100.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZr5Te8
Rb
1.00 · 7.1%
Zr
5.00 · 35.7%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.9510
eV/atom
Corrected total energy
-82.1556
eV
Raw total energy
-82.1556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Rb(Zr3Te4)3 Rb(ZrTe2)2 Rb(ZrTe2)4

Computed at

2023-08-11 06:27:35.280090

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: agm006116045).

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 agm006116045
data_agm006116045
_cell_length_a     3.98410
_cell_length_b     10.27560
_cell_length_c     10.81920
_cell_angle_alpha  104.23311
_cell_angle_beta   100.60991
_cell_angle_gamma  90.00003
_cell_volume       421.51404
_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 0.50005 0.50012 0.00010 1.00000
  Zr1 Zr 0.29078 0.65006 0.58156 1.00000
  Zr2 Zr 0.70919 0.34996 0.41839 1.00000
  Zr3 Zr 0.35050 0.99681 0.70100 1.00000
  Zr4 Zr 0.64952 0.00315 0.29903 1.00000
  Zr5 Zr 0.00000 0.99997 0.00001 1.00000
  Te1 Te 0.24413 0.16062 0.48825 1.00000
  Te2 Te 0.75586 0.83940 0.51172 1.00000
  Te3 Te 0.15763 0.50394 0.31526 1.00000
  Te4 Te 0.84233 0.49609 0.68467 1.00000
  Te5 Te 0.08557 0.81167 0.17114 1.00000
  Te6 Te 0.91444 0.18828 0.82887 1.00000
  Te7 Te 0.42857 0.81009 0.85715 1.00000
  Te8 Te 0.57143 0.18983 0.14286 1.00000
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