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La5PrDy6

Alexandria ALEX

Alex-ID: agm006117854 · Space group: C2/m (#12)

Basic Information

Formula
La5PrDy6
Alex-ID
agm006117854
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.01
ų
Cell a
6.2205
Å
Cell b
7.3952
Å
Cell c
9.6560
Å
α angle
112.51
°
β angle
92.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrDy6
Pr
1.00 · 8.3%
Dy
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-56.7512
eV
Raw total energy
-56.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
18.4897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La5Pr La2Pr LaDy4

Computed at

2023-08-29 20:07:50.806382

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: agm006117854).

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 agm006117854
data_agm006117854
_cell_length_a     6.22046
_cell_length_b     7.39516
_cell_length_c     9.65600
_cell_angle_alpha  112.51069
_cell_angle_beta   92.13756
_cell_angle_gamma  90.00177
_cell_volume       410.01043
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83254 0.58381 0.66723 1.00000
  Dy2 Dy 0.83252 0.08341 0.66723 1.00000
  Dy3 Dy 0.50001 0.75042 1.00000 1.00000
  Dy4 Dy 0.49999 0.24958 0.00000 1.00000
  Dy5 Dy 0.16748 0.91659 0.33277 1.00000
  Dy6 Dy 0.16746 0.41619 0.33277 1.00000
  La1 La 0.66686 0.16626 0.33249 1.00000
  La2 La 0.33330 0.33335 0.66672 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66670 0.66665 0.33328 1.00000
  La5 La 0.33314 0.83374 0.66751 1.00000
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