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Rb3Tb2DySe6

Alexandria ALEX

Alex-ID: agm035387753 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3Tb2DySe6
Alex-ID
agm035387753
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.03
ų
Cell a
10.3046
Å
Cell b
10.3046
Å
Cell c
9.3864
Å
α angle
69.54
°
β angle
69.54
°
γ angle
23.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tb2DySe6
Rb
3.00 · 25.0%
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.7379
eV/atom
Corrected total energy
-58.5700
eV
Raw total energy
-58.5700
eV

Electronic Structure

Indirect band gap
1.9308
eV
Direct band gap
2.0713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3Tb2DySe6

Computed at

2024-11-01 06:13:55.641079

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: agm035387753).

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 agm035387753
data_agm035387753
_cell_length_a     10.30455
_cell_length_b     10.30455
_cell_length_c     9.38639
_cell_angle_alpha  69.53718
_cell_angle_beta   69.53718
_cell_angle_gamma  23.82487
_cell_volume       376.02744
_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
  Rb2 Rb 0.83327 0.83327 0.33336 1.00000
  Rb3 Rb 0.16673 0.16673 0.66664 1.00000
  Tb1 Tb 0.83349 0.83349 0.83306 1.00000
  Tb2 Tb 0.16651 0.16651 0.16694 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.34573 0.34573 0.61266 1.00000
  Se2 Se 0.67860 0.67860 0.94647 1.00000
  Se3 Se 0.65427 0.65427 0.38734 1.00000
  Se4 Se 0.01176 0.01176 0.28104 1.00000
  Se5 Se 0.98824 0.98824 0.71896 1.00000
  Se6 Se 0.32140 0.32140 0.05353 1.00000
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