Navigation

HEAS Data Platform · Materials Science Database

Rb3Dy3ThSe8

Alexandria ALEX

Alex-ID: agm044496294 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Dy3ThSe8
Alex-ID
agm044496294
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
504.01
ų
Cell a
9.4915
Å
Cell b
9.4915
Å
Cell c
9.4915
Å
α angle
52.90
°
β angle
52.90
°
γ angle
52.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Dy3ThSe8
Rb
3.00 · 20.0%
Dy
3.00 · 20.0%
Th
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.7489
eV/atom
Corrected total energy
-78.2943
eV
Raw total energy
-78.2943
eV

Electronic Structure

Indirect band gap
2.0327
eV
Direct band gap
2.0327
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Rb2Dy2ThSe6 RbDySe2

Computed at

2025-02-06 13:50:38

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: agm044496294).

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 agm044496294
data_agm044496294
_cell_length_a     9.49155
_cell_length_b     9.49155
_cell_length_c     9.49155
_cell_angle_alpha  52.90169
_cell_angle_beta   52.90169
_cell_angle_gamma  52.90169
_cell_volume       504.00961
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26891 0.26891 0.26891 1.00000
  Se2 Se 0.73109 0.73109 0.73109 1.00000
  Se3 Se 0.76691 0.76691 0.27221 1.00000
  Se4 Se 0.23309 0.23309 0.72779 1.00000
  Se5 Se 0.27221 0.76691 0.76691 1.00000
  Se6 Se 0.72779 0.23309 0.23309 1.00000
  Se7 Se 0.76691 0.27221 0.76691 1.00000
  Se8 Se 0.23309 0.72779 0.23309 1.00000
Get direct link