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Rb3Ce(DySe3)2

Alexandria ALEX

Alex-ID: agm034451586 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce(DySe3)2
Alex-ID
agm034451586
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.44
ų
Cell a
10.3480
Å
Cell b
10.3480
Å
Cell c
9.4174
Å
α angle
70.15
°
β angle
109.85
°
γ angle
156.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce(DySe3)2
Rb
3.00 · 25.0%
Ce
1.00 · 8.3%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.7090
eV/atom
Corrected total energy
-59.4960
eV
Raw total energy
-59.4960
eV

Electronic Structure

Indirect band gap
0.1206
eV
Direct band gap
0.1217
eV
DOS at Fermi level
5.5605
Total magnetisation
1.0110
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

RbCeSe2 RbDySe2

Computed at

2024-12-04 11:45:53

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: agm034451586).

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 agm034451586
data_agm034451586
_cell_length_a     10.34803
_cell_length_b     10.34803
_cell_length_c     9.41738
_cell_angle_alpha  70.14996
_cell_angle_beta   109.85004
_cell_angle_gamma  156.01434
_cell_volume       384.44270
_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 0.83393 0.16607 0.66772 1.00000
  Rb3 Rb 0.16607 0.83393 0.33228 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.83137 0.16863 0.16373 1.00000
  Dy2 Dy 0.16863 0.83137 0.83627 1.00000
  Se1 Se 0.34194 0.65806 0.38069 1.00000
  Se2 Se 0.67896 0.32104 0.05238 1.00000
  Se3 Se 0.65806 0.34194 0.61931 1.00000
  Se4 Se 0.01494 0.98506 0.72846 1.00000
  Se5 Se 0.98506 0.01494 0.27154 1.00000
  Se6 Se 0.32104 0.67896 0.94762 1.00000
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