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La3(PrDy)4

Alexandria ALEX

Alex-ID: agm008917844 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3(PrDy)4
Alex-ID
agm008917844
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.24
ų
Cell a
6.3419
Å
Cell b
6.3419
Å
Cell c
17.1369
Å
α angle
89.81
°
β angle
89.81
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrDy)4
La
3.00 · 27.3%
Pr
4.00 · 36.4%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-52.1196
eV
Raw total energy
-52.1196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

La3Pr5 PrDy5 LaDy4

Computed at

2024-05-10 01:31:35.125000

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: agm008917844).

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 agm008917844
data_agm008917844
_cell_length_a     6.34190
_cell_length_b     6.34190
_cell_length_c     17.13688
_cell_angle_alpha  89.81092
_cell_angle_beta   89.81092
_cell_angle_gamma  33.58227
_cell_volume       381.23942
_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 0.18205 0.18205 0.77532 1.00000
  La2 La 0.81795 0.81795 0.22468 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.72893 0.72893 0.59264 1.00000
  Pr2 Pr 0.27107 0.27107 0.40736 1.00000
  Pr3 Pr 0.08976 0.08976 0.13392 1.00000
  Pr4 Pr 0.91024 0.91024 0.86608 1.00000
  Dy1 Dy 0.45507 0.45507 0.68407 1.00000
  Dy2 Dy 0.36239 0.36239 0.04391 1.00000
  Dy3 Dy 0.63761 0.63761 0.95609 1.00000
  Dy4 Dy 0.54493 0.54493 0.31593 1.00000
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