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La2(PrDy)3

Alexandria ALEX

Alex-ID: agm009654061 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La2(PrDy)3
Alex-ID
agm009654061
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
559.91
ų
Cell a
5.9173
Å
Cell b
6.3710
Å
Cell c
14.8520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PrDy)3
La
4.00 · 25.0%
Pr
6.00 · 37.5%
Dy
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-75.4522
eV
Raw total energy
-75.4521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
27.6632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

La3Pr5 PrDy5 LaDy4

Computed at

2024-05-10 01:10:34.761033

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: agm009654061).

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 agm009654061
data_agm009654061
_cell_length_a     5.91729
_cell_length_b     6.37105
_cell_length_c     14.85201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.91065
_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 0.00000 0.82650 0.87536 1.00000
  La2 La 0.50000 0.17350 0.37536 1.00000
  La3 La 0.00000 0.82650 0.12464 1.00000
  La4 La 0.50000 0.17350 0.62464 1.00000
  Pr1 Pr 0.00000 0.83452 0.37342 1.00000
  Pr2 Pr 0.50000 0.16548 0.87342 1.00000
  Pr3 Pr 0.00000 0.83452 0.62658 1.00000
  Pr4 Pr 0.50000 0.16548 0.12658 1.00000
  Pr5 Pr 0.50000 0.66669 0.50000 1.00000
  Pr6 Pr 0.00000 0.33331 0.00000 1.00000
  Dy1 Dy 0.50000 0.66699 0.24860 1.00000
  Dy2 Dy 0.00000 0.33301 0.74860 1.00000
  Dy3 Dy 0.50000 0.66699 0.75140 1.00000
  Dy4 Dy 0.00000 0.33301 0.25140 1.00000
  Dy5 Dy 0.00000 0.33413 0.50000 1.00000
  Dy6 Dy 0.50000 0.66587 0.00000 1.00000
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