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Pr2Dy2Se5

Alexandria ALEX

Alex-ID: agm009780461 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Dy2Se5
Alex-ID
agm009780461
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.79
ų
Cell a
7.3385
Å
Cell b
7.3385
Å
Cell c
10.1713
Å
α angle
61.03
°
β angle
61.03
°
γ angle
32.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2Se5
Pr
2.00 · 22.2%
Dy
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.8610
eV/atom
Corrected total energy
-52.9774
eV
Raw total energy
-52.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1527
eV
DOS at Fermi level
3.2560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_507_spg2

Decomposition

Pr2(DySe2)3 Dy3Se4 Pr5Se6

Computed at

2024-04-06 15:01:41

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: agm009780461).

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 agm009780461
data_agm009780461
_cell_length_a     7.33851
_cell_length_b     7.33851
_cell_length_c     10.17133
_cell_angle_alpha  61.02817
_cell_angle_beta   61.02817
_cell_angle_gamma  32.89838
_cell_volume       256.78508
_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 0.59972 0.59972 0.10723 1.00000
  Pr2 Pr 0.40028 0.40028 0.89277 1.00000
  Dy1 Dy 0.20087 0.20087 0.69576 1.00000
  Dy2 Dy 0.79913 0.79913 0.30424 1.00000
  Se1 Se 0.38999 0.38999 0.40189 1.00000
  Se2 Se 0.61001 0.61001 0.59811 1.00000
  Se3 Se 0.20080 0.20080 0.21264 1.00000
  Se4 Se 0.79920 0.79920 0.78736 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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