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Rb3Er2ScTe6

Alexandria ALEX

Alex-ID: agm034343789 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Er2ScTe6
Alex-ID
agm034343789
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.18
ų
Cell a
10.9008
Å
Cell b
10.9008
Å
Cell c
9.9539
Å
α angle
68.49
°
β angle
111.51
°
γ angle
156.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Er2ScTe6
Rb
3.00 · 25.0%
Er
2.00 · 16.7%
Sc
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.3212
eV/atom
Corrected total energy
-53.0643
eV
Raw total energy
-53.0643
eV

Electronic Structure

Indirect band gap
1.1126
eV
Direct band gap
1.1531
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

RbScTe2 RbErTe2

Computed at

2025-01-19 06:05:08

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: agm034343789).

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 agm034343789
data_agm034343789
_cell_length_a     10.90075
_cell_length_b     10.90075
_cell_length_c     9.95391
_cell_angle_alpha  68.49470
_cell_angle_beta   111.50530
_cell_angle_gamma  156.45069
_cell_volume       438.18450
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.16797 0.83203 0.83426 1.00000
  Rb3 Rb 0.83203 0.16797 0.16574 1.00000
  Er1 Er 0.16505 0.83495 0.33110 1.00000
  Er2 Er 0.83495 0.16505 0.66890 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.65091 0.34909 0.10749 1.00000
  Te2 Te 0.32178 0.67822 0.44456 1.00000
  Te3 Te 0.34909 0.65091 0.89251 1.00000
  Te4 Te 0.99039 0.00961 0.78959 1.00000
  Te5 Te 0.00961 0.99039 0.21041 1.00000
  Te6 Te 0.67822 0.32178 0.55544 1.00000
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