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DySe2

Alexandria ALEX

Alex-ID: agm002185098 · Space group: P-62m (#189)

Basic Information

Formula
DySe2
Alex-ID
agm002185098
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
210.46
ų
Cell a
4.0480
Å
Cell b
7.7483
Å
Cell c
7.7483
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySe2
Se
6.00 · 66.7%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-1.3780
eV/atom
Corrected total energy
-47.1564
eV
Raw total energy
-47.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Dy6Se11 DySe3

Computed at

2018-06-09 19:00:20

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: agm002185098).

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 agm002185098
data_agm002185098
_cell_length_a     4.04796
_cell_length_b     7.74831
_cell_length_c     7.74832
_cell_angle_alpha  120.00253
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.46001
_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
  Se1 Se 0.50000 0.73686 0.73687 1.00000
  Se2 Se 0.50000 0.26314 1.00000 1.00000
  Se3 Se 0.50000 1.00000 0.26314 1.00000
  Se4 Se 0.00000 0.40796 0.40796 1.00000
  Se5 Se 0.00000 0.59205 0.00001 1.00000
  Se6 Se 0.00000 0.00001 0.59205 1.00000
  Dy1 Dy 0.50000 0.66668 0.33335 1.00000
  Dy2 Dy 0.50000 0.33334 0.66668 1.00000
  Dy3 Dy 0.00000 0.00001 0.00001 1.00000
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