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RbTh2(TlSe2)3

Alexandria ALEX

Alex-ID: agm004604682 · Space group: C2/m (#12)

Basic Information

Formula
RbTh2(TlSe2)3
Alex-ID
agm004604682
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.72
ų
Cell a
4.4154
Å
Cell b
9.3804
Å
Cell c
10.3589
Å
α angle
103.12
°
β angle
102.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTh2(TlSe2)3
Rb
1.00 · 8.3%
Th
2.00 · 16.7%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-1.1835
eV/atom
Corrected total energy
-58.0573
eV
Raw total energy
-58.0573
eV

Electronic Structure

Indirect band gap
1.4907
eV
Direct band gap
1.5608
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

ThTl2Se3 Rb2ThSe3

Computed at

2022-06-29 13:10:41.011600

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: agm004604682).

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 agm004604682
data_agm004604682
_cell_length_a     4.41536
_cell_length_b     9.38043
_cell_length_c     10.35889
_cell_angle_alpha  103.12133
_cell_angle_beta   102.30522
_cell_angle_gamma  90.00000
_cell_volume       407.71511
_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 0.00000 0.00000 1.00000
  Th1 Th 0.83114 0.66722 0.66227 1.00000
  Th2 Th 0.16886 0.33278 0.33773 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.84068 0.17361 0.68136 1.00000
  Tl3 Tl 0.15932 0.82639 0.31864 1.00000
  Se1 Se 0.31887 0.86813 0.63773 1.00000
  Se2 Se 0.67741 0.55607 0.35481 1.00000
  Se3 Se 0.68113 0.13187 0.36227 1.00000
  Se4 Se 0.03013 0.27461 0.06025 1.00000
  Se5 Se 0.96987 0.72539 0.93975 1.00000
  Se6 Se 0.32259 0.44393 0.64519 1.00000
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