Navigation

HEAS Data Platform · Materials Science Database

Dy4YSe5

Alexandria ALEX

Alex-ID: agm006088058 · Space group: I4/m (#87)

Basic Information

Formula
Dy4YSe5
Alex-ID
agm006088058
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
239.55
ų
Cell a
5.7799
Å
Cell b
7.0567
Å
Cell c
7.0567
Å
α angle
80.34
°
β angle
65.82
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4YSe5
Dy
4.00 · 40.0%
Y
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.7471
eV/atom
Corrected total energy
-59.8025
eV
Raw total energy
-59.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy4YSe5

Computed at

2023-10-18 02:59:31

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: agm006088058).

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 agm006088058
data_agm006088058
_cell_length_a     5.77989
_cell_length_b     7.05666
_cell_length_c     7.05666
_cell_angle_alpha  80.34479
_cell_angle_beta   65.82439
_cell_angle_gamma  65.82439
_cell_volume       239.54577
_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 0.40055 0.40024 0.80079 1.00000
  Dy2 Dy 0.80078 0.80079 0.59976 1.00000
  Dy3 Dy 0.20133 0.19921 0.40024 1.00000
  Dy4 Dy 0.60157 0.59976 0.19921 1.00000
  Y1 Y 0.00091 0.00000 0.00000 1.00000
  Se1 Se 0.90109 0.40082 0.79916 1.00000
  Se2 Se 0.30191 0.79916 0.59918 1.00000
  Se3 Se 0.70024 0.20084 0.40082 1.00000
  Se4 Se 0.10107 0.59918 0.20084 1.00000
  Se5 Se 0.50085 1.00000 1.00000 1.00000
Get direct link