Navigation

HEAS Data Platform · Materials Science Database

Dy5PtSe5

Alexandria ALEX

Alex-ID: agm003672736 · Space group: C2/m (#12)

Basic Information

Formula
Dy5PtSe5
Alex-ID
agm003672736
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.32
ų
Cell a
5.8019
Å
Cell b
7.1168
Å
Cell c
8.1980
Å
α angle
106.74
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5PtSe5
Dy
5.00 · 45.5%
Pt
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.6951
eV/atom
Corrected total energy
-65.2057
eV
Raw total energy
-65.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8643
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Dy3Se4 Dy5Se6 DyPt

Computed at

2022-04-09 16:51:32.600197

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: agm003672736).

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 agm003672736
data_agm003672736
_cell_length_a     5.80193
_cell_length_b     7.11675
_cell_length_c     8.19796
_cell_angle_alpha  106.74252
_cell_angle_beta   90.00000
_cell_angle_gamma  114.05571
_cell_volume       293.31788
_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 0.84500 0.69001 0.16819 1.00000
  Dy2 Dy 0.83975 0.67951 0.66963 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.16025 0.32049 0.33037 1.00000
  Dy5 Dy 0.15500 0.30999 0.83181 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.67828 0.35657 0.33325 1.00000
  Se2 Se 0.67225 0.34449 0.83947 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.32775 0.65551 0.16053 1.00000
  Se5 Se 0.32172 0.64343 0.66675 1.00000
Get direct link