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Rb2ThSe3

Alexandria ALEX

Alex-ID: agm002315664 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb2ThSe3
Alex-ID
agm002315664
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
496.95
ų
Cell a
7.8973
Å
Cell b
8.2316
Å
Cell c
8.2316
Å
α angle
111.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ThSe3
Se
6.00 · 50.0%
Rb
4.00 · 33.3%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-1.4655
eV/atom
Corrected total energy
-57.2451
eV
Raw total energy
-57.2451
eV

Electronic Structure

Indirect band gap
1.8286
eV
Direct band gap
1.8605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

Rb2ThSe3

Computed at

2019-01-13 06:10:09

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: agm002315664).

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 agm002315664
data_agm002315664
_cell_length_a     7.89733
_cell_length_b     8.23158
_cell_length_c     8.23158
_cell_angle_alpha  111.77127
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.94590
_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
  Se1 Se 0.75000 0.61529 0.61529 1.00000
  Se2 Se 0.25000 0.38471 0.38471 1.00000
  Se3 Se 0.50000 0.14276 0.85724 1.00000
  Se4 Se 0.00000 0.14276 0.85724 1.00000
  Se5 Se 0.50000 0.85724 0.14276 1.00000
  Se6 Se 0.00000 0.85724 0.14276 1.00000
  Rb1 Rb 0.25000 0.82732 0.49393 1.00000
  Rb2 Rb 0.75000 0.17268 0.50607 1.00000
  Rb3 Rb 0.75000 0.50607 0.17268 1.00000
  Rb4 Rb 0.25000 0.49393 0.82732 1.00000
  Th1 Th 0.25000 0.09316 0.09316 1.00000
  Th2 Th 0.75000 0.90684 0.90684 1.00000
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