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La3(PrDy4)2

Alexandria ALEX

Alex-ID: agm005607793 · Space group: P-1 (#2)

Basic Information

Formula
La3(PrDy4)2
Alex-ID
agm005607793
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
435.31
ų
Cell a
6.2850
Å
Cell b
6.2639
Å
Cell c
11.9649
Å
α angle
69.71
°
β angle
85.08
°
γ angle
80.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrDy4)2
La
3.00 · 23.1%
Pr
2.00 · 15.4%
Dy
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-60.8310
eV
Raw total energy
-60.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

La3Pr5 PrDy5 LaDy4

Computed at

2023-06-15 23:41:51.893365

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: agm005607793).

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 agm005607793
data_agm005607793
_cell_length_a     6.28496
_cell_length_b     6.26390
_cell_length_c     11.96491
_cell_angle_alpha  69.71079
_cell_angle_beta   85.07993
_cell_angle_gamma  80.30477
_cell_volume       435.31183
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.46174 0.30569 0.92206 1.00000
  La3 La 0.53826 0.69431 0.07794 1.00000
  Pr1 Pr 0.76856 0.84651 0.53794 1.00000
  Pr2 Pr 0.23144 0.15349 0.46206 1.00000
  Dy1 Dy 0.07548 0.38007 0.15691 1.00000
  Dy2 Dy 0.92452 0.61993 0.84309 1.00000
  Dy3 Dy 0.15235 0.76732 0.30957 1.00000
  Dy4 Dy 0.84765 0.23268 0.69043 1.00000
  Dy5 Dy 0.38578 0.92564 0.76632 1.00000
  Dy6 Dy 0.30708 0.53828 0.61460 1.00000
  Dy7 Dy 0.69292 0.46172 0.38540 1.00000
  Dy8 Dy 0.61422 0.07436 0.23368 1.00000
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