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LaPr5Dy8

Alexandria ALEX

Alex-ID: agm006116399 · Space group: C2/m (#12)

Basic Information

Formula
LaPr5Dy8
Alex-ID
agm006116399
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.83
ų
Cell a
3.5795
Å
Cell b
17.0052
Å
Cell c
8.9606
Å
α angle
62.38
°
β angle
101.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5Dy8
La
1.00 · 7.1%
Pr
5.00 · 35.7%
Dy
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
0.0468
eV/atom
Corrected total energy
-65.0220
eV
Raw total energy
-65.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
19.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

La3Pr5 PrDy5 Pr

Computed at

2023-08-11 11:22:39.578264

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: agm006116399).

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 agm006116399
data_agm006116399
_cell_length_a     3.57952
_cell_length_b     17.00519
_cell_length_c     8.96062
_cell_angle_alpha  62.37829
_cell_angle_beta   101.52153
_cell_angle_gamma  90.00000
_cell_volume       470.83197
_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 0.49993 0.49999 0.99986 1.00000
  Pr1 Pr 0.28646 0.64377 0.57291 1.00000
  Pr2 Pr 0.71345 0.35624 0.42689 1.00000
  Pr3 Pr 0.35554 0.94027 0.71108 1.00000
  Pr4 Pr 0.64458 0.05973 0.28917 1.00000
  Pr5 Pr 0.00007 0.00001 0.00013 1.00000
  Dy1 Dy 0.07831 0.27569 0.15662 1.00000
  Dy2 Dy 0.92167 0.72430 0.84335 1.00000
  Dy3 Dy 0.14708 0.56199 0.29417 1.00000
  Dy4 Dy 0.85280 0.43799 0.70560 1.00000
  Dy5 Dy 0.21654 0.85369 0.43308 1.00000
  Dy6 Dy 0.78356 0.14630 0.56711 1.00000
  Dy7 Dy 0.58132 0.77657 0.16265 1.00000
  Dy8 Dy 0.41869 0.22344 0.83738 1.00000
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