Navigation

HEAS Data Platform · Materials Science Database

Pr2DyThSe5

Alexandria ALEX

Alex-ID: agm005173753 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2DyThSe5
Alex-ID
agm005173753
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
284.05
ų
Cell a
5.1024
Å
Cell b
5.1024
Å
Cell c
10.9108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyThSe5
Pr
2.00 · 22.2%
Dy
1.00 · 11.1%
Th
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6436
eV/atom
Formation energy
-1.1800
eV/atom
Corrected total energy
-49.6671
eV
Raw total energy
-49.6671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4763
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Pr2(DySe2)3 Th2Se3 Pr6DySe8

Computed at

2023-01-19 13:54:24.954049

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: agm005173753).

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 agm005173753
data_agm005173753
_cell_length_a     5.10236
_cell_length_b     5.10236
_cell_length_c     10.91081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.05331
_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
  Pr1 Pr 0.50000 0.50000 0.30047 1.00000
  Pr2 Pr 0.50000 0.50000 0.69953 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.75152 1.00000
  Se4 Se 0.00000 0.00000 0.24848 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
Get direct link