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Pr4Dy3ErSe8

Alexandria ALEX

Alex-ID: agm083211976 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Dy3ErSe8
Alex-ID
agm083211976
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.47
ų
Cell a
8.3294
Å
Cell b
8.3294
Å
Cell c
8.3294
Å
α angle
60.09
°
β angle
60.09
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3ErSe8
Pr
4.00 · 25.0%
Dy
3.00 · 18.8%
Er
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.7875
eV/atom
Corrected total energy
-94.0352
eV
Raw total energy
-94.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Pr4DySe5 Pr2Dy3Se5 PrErSe2

Computed at

2025-02-26 03:11:46

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: agm083211976).

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 agm083211976
data_agm083211976
_cell_length_a     8.32942
_cell_length_b     8.32942
_cell_length_c     8.32942
_cell_angle_alpha  60.09075
_cell_angle_beta   60.09075
_cell_angle_gamma  60.09075
_cell_volume       409.46990
_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 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75726 0.23107 0.75726 1.00000
  Se2 Se 0.24274 0.76893 0.24274 1.00000
  Se3 Se 0.23107 0.75726 0.75726 1.00000
  Se4 Se 0.76893 0.24274 0.24274 1.00000
  Se5 Se 0.75726 0.75726 0.23107 1.00000
  Se6 Se 0.24274 0.24274 0.76893 1.00000
  Se7 Se 0.24412 0.24412 0.24412 1.00000
  Se8 Se 0.75588 0.75588 0.75588 1.00000
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