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PrDy2ErSe4

Alexandria ALEX

Alex-ID: agm004778438 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PrDy2ErSe4
Alex-ID
agm004778438
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.29
ų
Cell a
4.0516
Å
Cell b
7.0920
Å
Cell c
7.2475
Å
α angle
71.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2ErSe4
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-1.7458
eV/atom
Corrected total energy
-46.4828
eV
Raw total energy
-46.4828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.3786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Dy4ErSe5 PrDy4Se5 PrErSe2

Computed at

2022-07-20 17:12:26.150979

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: agm004778438).

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 agm004778438
data_agm004778438
_cell_length_a     4.05162
_cell_length_b     7.09203
_cell_length_c     7.24745
_cell_angle_alpha  71.32480
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       197.28551
_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 1.00000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.75978 0.73724 1.00000
  Se2 Se 1.00000 0.24022 0.26276 1.00000
  Se3 Se 0.50000 0.75244 0.25850 1.00000
  Se4 Se 0.50000 0.24756 0.74150 1.00000
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