Navigation

HEAS Data Platform · Materials Science Database

Dy2(YSe2)3

Alexandria ALEX

Alex-ID: agm003346901 · Space group: R-3m (#166)

Basic Information

Formula
Dy2(YSe2)3
Alex-ID
agm003346901
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
295.53
ų
Cell a
4.1150
Å
Cell b
4.1150
Å
Cell c
20.2928
Å
α angle
84.18
°
β angle
84.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(YSe2)3
Dy
2.00 · 18.2%
Y
3.00 · 27.3%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.7816
eV/atom
Corrected total energy
-69.1375
eV
Raw total energy
-69.1375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_15_spg166

Decomposition

Dy2(YSe2)3

Computed at

2022-02-02 19:23:43.975294

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: agm003346901).

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 agm003346901
data_agm003346901
_cell_length_a     4.11495
_cell_length_b     4.11495
_cell_length_c     20.29281
_cell_angle_alpha  84.18081
_cell_angle_beta   84.18081
_cell_angle_gamma  60.00000
_cell_volume       295.53287
_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
  Dy1 Dy 0.44662 0.44662 0.66014 1.00000
  Dy2 Dy 0.55338 0.55338 0.33986 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.27948 0.27948 0.16157 1.00000
  Y3 Y 0.72052 0.72052 0.83843 1.00000
  Se1 Se 0.08244 0.08244 0.75267 1.00000
  Se2 Se 0.91756 0.91756 0.24733 1.00000
  Se3 Se 0.19688 0.19688 0.40935 1.00000
  Se4 Se 0.80312 0.80312 0.59065 1.00000
  Se5 Se 0.36059 0.36059 0.91824 1.00000
  Se6 Se 0.63941 0.63941 0.08176 1.00000
Get direct link