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La2(PrDy)5

Alexandria ALEX

Alex-ID: agm005648664 · Space group: C2/m (#12)

Basic Information

Formula
La2(PrDy)5
Alex-ID
agm005648664
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.88
ų
Cell a
5.1401
Å
Cell b
8.1902
Å
Cell c
10.9491
Å
α angle
72.77
°
β angle
76.42
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PrDy)5
La
2.00 · 16.7%
Pr
5.00 · 41.7%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-56.5104
eV
Raw total energy
-56.5104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
18.9926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La3Pr5 PrDy5 Pr

Computed at

2023-06-19 01:24:35.250349

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: agm005648664).

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 agm005648664
data_agm005648664
_cell_length_a     5.14009
_cell_length_b     8.19018
_cell_length_c     10.94914
_cell_angle_alpha  72.77220
_cell_angle_beta   76.42454
_cell_angle_gamma  71.71188
_cell_volume       412.88155
_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 0.91742 0.41367 0.75149 1.00000
  La2 La 0.08258 0.58633 0.24851 1.00000
  Pr1 Pr 0.83460 0.83139 0.49941 1.00000
  Pr2 Pr 0.24796 0.75114 0.75293 1.00000
  Pr3 Pr 0.75204 0.24886 0.24707 1.00000
  Pr4 Pr 0.16540 0.16861 0.50059 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.33326 0.33273 0.00074 1.00000
  Dy3 Dy 0.41668 0.91767 0.24898 1.00000
  Dy4 Dy 0.58332 0.08233 0.75102 1.00000
  Dy5 Dy 0.66674 0.66727 0.99926 1.00000
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