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Rb2Zr(ScTe3)2

Alexandria ALEX

Alex-ID: agm004587397 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Zr(ScTe3)2
Alex-ID
agm004587397
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.01
ų
Cell a
7.2814
Å
Cell b
7.2814
Å
Cell c
9.1325
Å
α angle
97.71
°
β angle
97.71
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zr(ScTe3)2
Rb
2.00 · 18.2%
Zr
1.00 · 9.1%
Sc
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1519
eV/atom
Corrected total energy
-54.6670
eV
Raw total energy
-54.6670
eV

Electronic Structure

Indirect band gap
0.4358
eV
Direct band gap
0.7790
eV
DOS at Fermi level
0.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Zr(ScTe3)2

Computed at

2022-06-24 21:30:40.691612

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: agm004587397).

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 agm004587397
data_agm004587397
_cell_length_a     7.28142
_cell_length_b     7.28142
_cell_length_c     9.13249
_cell_angle_alpha  97.70731
_cell_angle_beta   97.70731
_cell_angle_gamma  119.98980
_cell_volume       404.00621
_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 0.83362 0.16638 0.00000 1.00000
  Rb2 Rb 0.16638 0.83362 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.33190 0.66810 0.50000 1.00000
  Sc2 Sc 0.66810 0.33190 0.50000 1.00000
  Te1 Te 0.72901 0.72901 0.68922 1.00000
  Te2 Te 0.06701 0.39601 0.69060 1.00000
  Te3 Te 0.27099 0.27099 0.31078 1.00000
  Te4 Te 0.39601 0.06701 0.69060 1.00000
  Te5 Te 0.93299 0.60399 0.30940 1.00000
  Te6 Te 0.60399 0.93299 0.30940 1.00000
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