Navigation

HEAS Data Platform · Materials Science Database

Dy6Se3SN2

Alexandria ALEX

Alex-ID: agm004635707 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Se3SN2
Alex-ID
agm004635707
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.46
ų
Cell a
6.5420
Å
Cell b
6.5420
Å
Cell c
6.8927
Å
α angle
99.11
°
β angle
99.11
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Se3SN2
Dy
6.00 · 50.0%
Se
3.00 · 25.0%
S
1.00 · 8.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.8676
eV/atom
Corrected total energy
-80.5382
eV
Raw total energy
-79.8747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0832
eV
DOS at Fermi level
4.2718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy2SeS Dy4SN3 DySe

Computed at

2022-06-28 05:47:12.440587

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: agm004635707).

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 agm004635707
data_agm004635707
_cell_length_a     6.54196
_cell_length_b     6.54196
_cell_length_c     6.89267
_cell_angle_alpha  99.10951
_cell_angle_beta   99.10951
_cell_angle_gamma  119.95166
_cell_volume       242.45879
_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 0.93149 0.57548 0.79425 1.00000
  Dy2 Dy 0.71152 0.71152 0.20222 1.00000
  Dy3 Dy 0.06851 0.42452 0.20575 1.00000
  Dy4 Dy 0.57548 0.93149 0.79425 1.00000
  Dy5 Dy 0.28848 0.28848 0.79778 1.00000
  Dy6 Dy 0.42452 0.06851 0.20575 1.00000
  Se1 Se 0.16053 0.83947 0.50000 1.00000
  Se2 Se 0.83947 0.16053 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33281 0.66719 0.00000 1.00000
  N2 N 0.66719 0.33281 0.00000 1.00000
Get direct link