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Cs3Dy2YSe6

Alexandria ALEX

Alex-ID: agm033497797 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Dy2YSe6
Alex-ID
agm033497797
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.39
ų
Cell a
10.6100
Å
Cell b
10.6100
Å
Cell c
9.7166
Å
α angle
67.36
°
β angle
112.64
°
γ angle
156.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Dy2YSe6
Cs
3.00 · 25.0%
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.7268
eV/atom
Corrected total energy
-59.9051
eV
Raw total energy
-59.9051
eV

Electronic Structure

Indirect band gap
1.8288
eV
Direct band gap
1.9842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsYSe2 CsDySe2

Computed at

2024-11-29 02:27:19.421504

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: agm033497797).

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 agm033497797
data_agm033497797
_cell_length_a     10.60995
_cell_length_b     10.60995
_cell_length_c     9.71662
_cell_angle_alpha  67.36217
_cell_angle_beta   112.63783
_cell_angle_gamma  156.79077
_cell_volume       396.38758
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.16669 0.83331 0.83311 1.00000
  Cs3 Cs 0.83331 0.16669 0.16689 1.00000
  Dy1 Dy 0.16672 0.83328 0.33335 1.00000
  Dy2 Dy 0.83328 0.16672 0.66665 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.65251 0.34749 0.11942 1.00000
  Se2 Se 0.31899 0.68101 0.45266 1.00000
  Se3 Se 0.34749 0.65251 0.88058 1.00000
  Se4 Se 0.98554 0.01446 0.78542 1.00000
  Se5 Se 0.01446 0.98554 0.21458 1.00000
  Se6 Se 0.68101 0.31899 0.54734 1.00000
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