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La5Pr6Dy

Alexandria ALEX

Alex-ID: agm014457733 · Space group: P-31m (#162)

Basic Information

Formula
La5Pr6Dy
Alex-ID
agm014457733
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
433.77
ų
Cell a
6.4658
Å
Cell b
6.4658
Å
Cell c
11.9807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr6Dy
La
5.00 · 41.7%
Pr
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
0.0009
eV/atom
Corrected total energy
-57.9335
eV
Raw total energy
-57.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
15.9463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

LaPr La3Pr5 LaDy4

Computed at

2025-03-05 05:09:26

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: agm014457733).

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 agm014457733
data_agm014457733
_cell_length_a     6.46584
_cell_length_b     6.46584
_cell_length_c     11.98072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       433.77440
_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 0.50000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.33333 0.66667 0.00000 1.00000
  La5 La 0.66667 0.33333 0.50000 1.00000
  Pr1 Pr 0.33087 0.33087 0.24875 1.00000
  Pr2 Pr 0.00000 0.33087 0.75125 1.00000
  Pr3 Pr 0.33087 0.00000 0.75125 1.00000
  Pr4 Pr 0.66913 0.00000 0.24875 1.00000
  Pr5 Pr 0.00000 0.66913 0.24875 1.00000
  Pr6 Pr 0.66913 0.66913 0.75125 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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