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Dy2Y3Se4

Alexandria ALEX

Alex-ID: agm005692871 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy2Y3Se4
Alex-ID
agm005692871
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
229.86
ų
Cell a
3.9859
Å
Cell b
3.9859
Å
Cell c
16.7047
Å
α angle
90.02
°
β angle
89.98
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y3Se4
Dy
2.00 · 22.2%
Y
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.5541
eV/atom
Corrected total energy
-56.5455
eV
Raw total energy
-56.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0103
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

DyY4Se5 Dy4YSe5 Dy

Computed at

2023-06-30 21:26:16.458890

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: agm005692871).

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 agm005692871
data_agm005692871
_cell_length_a     3.98588
_cell_length_b     3.98588
_cell_length_c     16.70471
_cell_angle_alpha  90.01521
_cell_angle_beta   89.98479
_cell_angle_gamma  119.98910
_cell_volume       229.86126
_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 0.66711 0.33289 0.79217 1.00000
  Dy2 Dy 0.33289 0.66711 0.20783 1.00000
  Y1 Y 0.66610 0.33390 0.41611 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33390 0.66610 0.58388 1.00000
  Se1 Se 0.33358 0.66642 0.89581 1.00000
  Se2 Se 0.99942 0.00058 0.30928 1.00000
  Se3 Se 0.00058 0.99942 0.69072 1.00000
  Se4 Se 0.66642 0.33358 0.10419 1.00000
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