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Pr4DyYSe6

Alexandria ALEX

Alex-ID: agm088093371 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr4DyYSe6
Alex-ID
agm088093371
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.58
ų
Cell a
7.3117
Å
Cell b
7.3117
Å
Cell c
7.2817
Å
α angle
80.33
°
β angle
99.67
°
γ angle
59.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DyYSe6
Pr
4.00 · 33.3%
Dy
1.00 · 8.3%
Y
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.8105
eV/atom
Corrected total energy
-72.8720
eV
Raw total energy
-72.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.4757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_125_spg12

Decomposition

PrY4Se5 Pr4YSe5 Pr2Dy3Se5

Computed at

2025-03-23 07:54:36

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: agm088093371).

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 agm088093371
data_agm088093371
_cell_length_a     7.31173
_cell_length_b     7.31173
_cell_length_c     7.28166
_cell_angle_alpha  80.32854
_cell_angle_beta   99.67146
_cell_angle_gamma  59.49038
_cell_volume       315.57621
_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 0.82759 0.82759 0.00000 1.00000
  Pr2 Pr 0.17241 0.17241 0.00000 1.00000
  Pr3 Pr 0.67294 0.67294 0.50000 1.00000
  Pr4 Pr 0.32706 0.32706 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.40690 0.90574 0.75050 1.00000
  Se2 Se 0.59310 0.09426 0.24950 1.00000
  Se3 Se 0.90574 0.40690 0.24950 1.00000
  Se4 Se 0.09426 0.59310 0.75050 1.00000
  Se5 Se 0.25093 0.74907 0.24975 1.00000
  Se6 Se 0.74907 0.25093 0.75025 1.00000
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