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Rb3ZrSc3Te8

Alexandria ALEX

Alex-ID: agm047206906 · Space group: C2/m (#12)

Basic Information

Formula
Rb3ZrSc3Te8
Alex-ID
agm047206906
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
542.15
ų
Cell a
8.4849
Å
Cell b
8.4849
Å
Cell c
9.9723
Å
α angle
64.95
°
β angle
115.05
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ZrSc3Te8
Rb
3.00 · 20.0%
Zr
1.00 · 6.7%
Sc
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.1667
eV/atom
Corrected total energy
-73.0792
eV
Raw total energy
-73.0792
eV

Electronic Structure

Indirect band gap
0.3488
eV
Direct band gap
0.3488
eV
DOS at Fermi level
0.2157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Rb2Zr(ScTe3)2 RbScTe2

Computed at

2025-03-02 02:40:27

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: agm047206906).

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 agm047206906
data_agm047206906
_cell_length_a     8.48488
_cell_length_b     8.48488
_cell_length_c     9.97235
_cell_angle_alpha  64.95386
_cell_angle_beta   115.04614
_cell_angle_gamma  120.05578
_cell_volume       542.14506
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.72934 0.27066 0.69095 1.00000
  Te2 Te 0.27066 0.72934 0.30905 1.00000
  Te3 Te 0.23022 0.76978 0.68834 1.00000
  Te4 Te 0.76978 0.23022 0.31166 1.00000
  Te5 Te 0.23356 0.27421 0.69047 1.00000
  Te6 Te 0.76644 0.72579 0.30953 1.00000
  Te7 Te 0.72579 0.76644 0.69047 1.00000
  Te8 Te 0.27421 0.23356 0.30953 1.00000
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