Navigation

HEAS Data Platform · Materials Science Database

Dy(PSe3)2

Alexandria ALEX

Alex-ID: agm003496360 · Space group: R3 (#146)

Basic Information

Formula
Dy(PSe3)2
Alex-ID
agm003496360
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
286.64
ų
Cell a
6.6390
Å
Cell b
6.6390
Å
Cell c
8.4310
Å
α angle
66.81
°
β angle
66.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PSe3)2
Dy
1.00 · 11.1%
P
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.4778
eV/atom
Corrected total energy
-40.6674
eV
Raw total energy
-40.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5533
Total magnetisation
0.5230
μB

Additional Information

Prototype ID

AB2C6_114_spg146

Decomposition

DyPSe4 PSe Se

Computed at

2022-04-25 14:08:10.555264

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: agm003496360).

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 agm003496360
data_agm003496360
_cell_length_a     6.63900
_cell_length_b     6.63900
_cell_length_c     8.43100
_cell_angle_alpha  66.81347
_cell_angle_beta   66.81347
_cell_angle_gamma  60.00000
_cell_volume       286.63910
_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 0.33368 0.33368 0.99897 1.00000
  P1 P 0.71755 0.71755 0.84736 1.00000
  P2 P 0.61548 0.61548 0.15355 1.00000
  Se1 Se 0.73842 0.43661 0.75695 1.00000
  Se2 Se 0.06803 0.73842 0.75695 1.00000
  Se3 Se 0.43661 0.06803 0.75695 1.00000
  Se4 Se 0.27673 0.57146 0.24408 1.00000
  Se5 Se 0.90773 0.27673 0.24408 1.00000
  Se6 Se 0.57146 0.90773 0.24408 1.00000
Get direct link