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La2Pr3Dy

Alexandria ALEX

Alex-ID: agm017678699 · Space group: P2/m (#10)

Basic Information

Formula
La2Pr3Dy
Alex-ID
agm017678699
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
427.44
ų
Cell a
7.3666
Å
Cell b
5.2396
Å
Cell c
11.0740
Å
α angle
90.00
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Dy
La
4.00 · 33.3%
Pr
6.00 · 50.0%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-57.4033
eV
Raw total energy
-57.4033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.5804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

La3Pr5 PrDy5 LaDy4

Computed at

2025-04-14 02:11:17

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: agm017678699).

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 agm017678699
data_agm017678699
_cell_length_a     7.36661
_cell_length_b     5.23964
_cell_length_c     11.07398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05706
_cell_angle_gamma  90.00000
_cell_volume       427.43813
_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 0.00125 0.00000 0.32934 1.00000
  La2 La 0.74985 0.50000 0.83713 1.00000
  La3 La 0.25015 0.50000 0.16287 1.00000
  La4 La 0.99875 0.00000 0.67066 1.00000
  Pr1 Pr 0.74931 0.50000 0.16463 1.00000
  Pr2 Pr 0.25069 0.50000 0.83537 1.00000
  Pr3 Pr 0.24945 0.50000 0.50060 1.00000
  Pr4 Pr 0.50116 0.00000 0.66960 1.00000
  Pr5 Pr 0.75055 0.50000 0.49940 1.00000
  Pr6 Pr 0.49884 0.00000 0.33040 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
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