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Dy(AlSe2)2

Alexandria ALEX

Alex-ID: agm003451696 · Space group: I4/m (#87)

Basic Information

Formula
Dy(AlSe2)2
Alex-ID
agm003451696
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
194.04
ų
Cell a
6.3704
Å
Cell b
6.3704
Å
Cell c
6.3704
Å
α angle
104.54
°
β angle
104.54
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(AlSe2)2
Dy
1.00 · 14.3%
Al
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2846
eV/atom
Formation energy
-0.8967
eV/atom
Corrected total energy
-32.3342
eV
Raw total energy
-32.3342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1476
eV
DOS at Fermi level
2.0637
Total magnetisation
1.0033
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

AlSe Dy2Se3 Al2Se3

Computed at

2022-02-15 23:42:18.504750

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: agm003451696).

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 agm003451696
data_agm003451696
_cell_length_a     6.37040
_cell_length_b     6.37040
_cell_length_c     6.37040
_cell_angle_alpha  104.54353
_cell_angle_beta   104.54353
_cell_angle_gamma  119.85250
_cell_volume       194.03567
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.33247 0.16563 0.49810 1.00000
  Se2 Se 0.83437 0.33247 0.16684 1.00000
  Se3 Se 0.16563 0.66753 0.83316 1.00000
  Se4 Se 0.66753 0.83437 0.50190 1.00000
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