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La(PrDy)5

Alexandria ALEX

Alex-ID: agm003674852 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
La(PrDy)5
Alex-ID
agm003674852
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
395.16
ų
Cell a
6.2041
Å
Cell b
6.2041
Å
Cell c
11.8543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrDy)5
La
1.00 · 9.1%
Pr
5.00 · 45.5%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2757
eV/atom
Formation energy
0.2723
eV/atom
Corrected total energy
-48.8703
eV
Raw total energy
-48.8703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7945
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

La3Pr5 PrDy5 Pr

Computed at

2022-04-09 14:04:57.276016

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: agm003674852).

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 agm003674852
data_agm003674852
_cell_length_a     6.20413
_cell_length_b     6.20413
_cell_length_c     11.85434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.15713
_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
  La1 La 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.66667 0.33333 0.15752 1.00000
  Pr2 Pr 0.66667 0.33333 0.84248 1.00000
  Pr3 Pr 0.33333 0.66667 0.32241 1.00000
  Pr4 Pr 0.33333 0.66667 0.67759 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33279 0.16640 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.26643 1.00000
  Dy3 Dy 0.83360 0.66721 0.50000 1.00000
  Dy4 Dy 0.83360 0.16640 0.50000 1.00000
  Dy5 Dy 0.00000 0.00000 0.73357 1.00000
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