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RbDySnSe3

Alexandria ALEX

Alex-ID: agm049544014 · Space group: P2_1/m (#11)

Basic Information

Formula
RbDySnSe3
Alex-ID
agm049544014
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
378.63
ų
Cell a
8.5691
Å
Cell b
4.2325
Å
Cell c
10.4780
Å
α angle
90.00
°
β angle
94.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDySnSe3
Rb
2.00 · 16.7%
Dy
2.00 · 16.7%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3052
eV/atom
Corrected total energy
-55.7539
eV
Raw total energy
-55.7539
eV

Electronic Structure

Indirect band gap
1.6375
eV
Direct band gap
1.6626
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_378_spg11

Decomposition

RbDySnSe3

Computed at

2025-03-07 12:19:20

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: agm049544014).

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 agm049544014
data_agm049544014
_cell_length_a     8.56907
_cell_length_b     4.23249
_cell_length_c     10.47799
_cell_angle_alpha  90.00000
_cell_angle_beta   94.89800
_cell_angle_gamma  90.00000
_cell_volume       378.63303
_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 0.91003 0.75000 0.31779 1.00000
  Rb2 Rb 0.08997 0.25000 0.68221 1.00000
  Dy1 Dy 0.58331 0.75000 0.66226 1.00000
  Dy2 Dy 0.41669 0.25000 0.33774 1.00000
  Sn1 Sn 0.26671 0.75000 0.02031 1.00000
  Sn2 Sn 0.73329 0.25000 0.97969 1.00000
  Se1 Se 0.46489 0.25000 0.81907 1.00000
  Se2 Se 0.53511 0.75000 0.18093 1.00000
  Se3 Se 0.85771 0.75000 0.84095 1.00000
  Se4 Se 0.14229 0.25000 0.15905 1.00000
  Se5 Se 0.70219 0.25000 0.50901 1.00000
  Se6 Se 0.29781 0.75000 0.49099 1.00000
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