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Dy3AsSe2

Alexandria ALEX

Alex-ID: agm033665092 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy3AsSe2
Alex-ID
agm033665092
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.37
ų
Cell a
9.1917
Å
Cell b
9.1916
Å
Cell c
4.0813
Å
α angle
77.17
°
β angle
77.17
°
γ angle
25.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3AsSe2
Dy
3.00 · 50.0%
As
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.7243
eV/atom
Corrected total energy
-35.7876
eV
Raw total energy
-35.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.6673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Dy3AsSe2

Computed at

2025-01-20 11:51:30

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: agm033665092).

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 agm033665092
data_agm033665092
_cell_length_a     9.19169
_cell_length_b     9.19162
_cell_length_c     4.08133
_cell_angle_alpha  77.17361
_cell_angle_beta   77.17185
_cell_angle_gamma  25.65454
_cell_volume       145.36521
_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 0.50000 1.00000
  Dy2 Dy 0.16037 0.16019 0.83963 1.00000
  Dy3 Dy 0.83981 0.83963 0.16019 1.00000
  As1 As 0.00000 1.00000 1.00000 1.00000
  Se1 Se 0.33046 0.33037 0.66954 1.00000
  Se2 Se 0.66963 0.66954 0.33037 1.00000
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