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Rb3(ScTe2)2

Alexandria ALEX

Alex-ID: agm003339092 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(ScTe2)2
Alex-ID
agm003339092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.04
ų
Cell a
4.9030
Å
Cell b
8.7160
Å
Cell c
11.2016
Å
α angle
120.24
°
β angle
90.00
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(ScTe2)2
Rb
3.00 · 33.3%
Sc
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-1.0714
eV/atom
Corrected total energy
-37.7750
eV
Raw total energy
-37.7750
eV

Electronic Structure

Indirect band gap
0.2148
eV
Direct band gap
0.2370
eV
DOS at Fermi level
2.3805
Total magnetisation
1.0130
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Rb3ScTe3 ScTe

Computed at

2022-01-30 02:47:46.367440

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: agm003339092).

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 agm003339092
data_agm003339092
_cell_length_a     4.90296
_cell_length_b     8.71600
_cell_length_c     11.20157
_cell_angle_alpha  120.23662
_cell_angle_beta   90.00000
_cell_angle_gamma  106.33555
_cell_volume       391.03697
_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 0.63132 0.26263 0.75456 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.36868 0.73737 0.24544 1.00000
  Sc1 Sc 0.69103 0.38206 0.36784 1.00000
  Sc2 Sc 0.30897 0.61794 0.63216 1.00000
  Te1 Te 0.68464 0.36927 0.12096 1.00000
  Te2 Te 0.31536 0.63073 0.87904 1.00000
  Te3 Te 0.88711 0.77422 0.59420 1.00000
  Te4 Te 0.11289 0.22578 0.40580 1.00000
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