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RbDy5Se8

Alexandria ALEX

Alex-ID: agm006115031 · Space group: C2/m (#12)

Basic Information

Formula
RbDy5Se8
Alex-ID
agm006115031
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.67
ų
Cell a
4.1508
Å
Cell b
10.1016
Å
Cell c
10.8563
Å
α angle
104.18
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDy5Se8
Rb
1.00 · 7.1%
Dy
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.8345
eV/atom
Corrected total energy
-77.5937
eV
Raw total energy
-77.5937
eV

Electronic Structure

Indirect band gap
1.6643
eV
Direct band gap
1.7970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

RbDy3Se5 Dy2Se3

Computed at

2023-08-11 07:12:33.111721

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: agm006115031).

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 agm006115031
data_agm006115031
_cell_length_a     4.15081
_cell_length_b     10.10160
_cell_length_c     10.85629
_cell_angle_alpha  104.18162
_cell_angle_beta   101.02110
_cell_angle_gamma  90.00000
_cell_volume       432.66517
_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 0.50020 0.49937 0.00039 1.00000
  Dy1 Dy 0.29655 0.65903 0.59309 1.00000
  Dy2 Dy 0.70351 0.34114 0.40702 1.00000
  Dy3 Dy 0.34478 0.04908 0.68956 1.00000
  Dy4 Dy 0.65512 0.95097 0.31024 1.00000
  Dy5 Dy 0.99998 0.99999 0.99996 1.00000
  Se1 Se 0.22939 0.14584 0.45878 1.00000
  Se2 Se 0.77054 0.85430 0.54108 1.00000
  Se3 Se 0.16838 0.49435 0.33676 1.00000
  Se4 Se 0.83166 0.50583 0.66331 1.00000
  Se5 Se 0.07991 0.80618 0.15981 1.00000
  Se6 Se 0.92004 0.19376 0.84007 1.00000
  Se7 Se 0.42155 0.85151 0.84311 1.00000
  Se8 Se 0.57841 0.14864 0.15681 1.00000
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