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Rb2ThInSe5

Alexandria ALEX

Alex-ID: agm005156493 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2ThInSe5
Alex-ID
agm005156493
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
657.09
ų
Cell a
4.2358
Å
Cell b
10.6098
Å
Cell c
14.9217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ThInSe5
Rb
4.00 · 22.2%
Th
2.00 · 11.1%
In
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-1.1004
eV/atom
Corrected total energy
-78.9684
eV
Raw total energy
-78.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
11.3605
Total magnetisation
1.9931
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb(ThSe3)2 RbInSe2 Rb2ThSe3

Computed at

2023-01-19 13:51:53.768479

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: agm005156493).

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 agm005156493
data_agm005156493
_cell_length_a     4.23576
_cell_length_b     10.60981
_cell_length_c     14.92171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.51447
_cell_volume       657.09457
_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 0.86627 0.73255 0.82066 1.00000
  Rb2 Rb 0.12164 0.24327 0.68716 1.00000
  Rb3 Rb 0.13373 0.26745 0.32066 1.00000
  Rb4 Rb 0.87836 0.75673 0.18716 1.00000
  Th1 Th 0.79581 0.59162 0.52244 1.00000
  Th2 Th 0.20419 0.40838 0.02244 1.00000
  In1 In 0.55938 0.11876 0.93037 1.00000
  In2 In 0.44062 0.88124 0.43037 1.00000
  Se1 Se 0.33976 0.67952 0.00748 1.00000
  Se2 Se 0.68602 0.37205 0.88378 1.00000
  Se3 Se 0.49978 0.99956 0.78206 1.00000
  Se4 Se 0.29819 0.59638 0.65174 1.00000
  Se5 Se 0.94526 0.89051 0.53828 1.00000
  Se6 Se 0.66024 0.32048 0.50748 1.00000
  Se7 Se 0.31398 0.62795 0.38378 1.00000
  Se8 Se 0.50022 0.00044 0.28206 1.00000
  Se9 Se 0.70181 0.40362 0.15174 1.00000
  Se10 Se 0.05474 0.10949 0.03828 1.00000
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