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RbSc3(TlSe3)2

Alexandria ALEX

Alex-ID: agm034703795 · Space group: C2/m (#12)

Basic Information

Formula
RbSc3(TlSe3)2
Alex-ID
agm034703795
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.58
ų
Cell a
9.9060
Å
Cell b
9.9060
Å
Cell c
9.0630
Å
α angle
67.51
°
β angle
112.49
°
γ angle
156.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSc3(TlSe3)2
Rb
1.00 · 8.3%
Sc
3.00 · 25.0%
Tl
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3681
eV/atom
Corrected total energy
-62.0554
eV
Raw total energy
-62.0554
eV

Electronic Structure

Indirect band gap
1.2228
eV
Direct band gap
1.3158
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbSc3(TlSe3)2

Computed at

2025-02-06 12:18:47

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: agm034703795).

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 agm034703795
data_agm034703795
_cell_length_a     9.90596
_cell_length_b     9.90596
_cell_length_c     9.06302
_cell_angle_alpha  67.51051
_cell_angle_beta   112.48949
_cell_angle_gamma  156.71923
_cell_volume       323.58444
_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 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.16776 0.83224 0.83223 1.00000
  Sc3 Sc 0.83224 0.16776 0.16777 1.00000
  Tl1 Tl 0.16831 0.83169 0.33645 1.00000
  Tl2 Tl 0.83169 0.16831 0.66355 1.00000
  Se1 Se 0.68035 0.31965 0.05119 1.00000
  Se2 Se 0.34506 0.65494 0.38677 1.00000
  Se3 Se 0.31965 0.68035 0.94881 1.00000
  Se4 Se 0.01364 0.98636 0.71493 1.00000
  Se5 Se 0.98636 0.01364 0.28507 1.00000
  Se6 Se 0.65494 0.34506 0.61323 1.00000
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