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La3(PrDy)2

Alexandria ALEX

Alex-ID: agm009444476 · Space group: C2/m (#12)

Basic Information

Formula
La3(PrDy)2
Alex-ID
agm009444476
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.11
ų
Cell a
8.2732
Å
Cell b
8.2732
Å
Cell c
8.9695
Å
α angle
68.15
°
β angle
111.85
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrDy)2
La
3.00 · 42.9%
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-33.4007
eV
Raw total energy
-33.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5251
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

LaPr La2Pr LaDy4

Computed at

2025-05-04 05:38:39

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: agm009444476).

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 agm009444476
data_agm009444476
_cell_length_a     8.27324
_cell_length_b     8.27324
_cell_length_c     8.96947
_cell_angle_alpha  68.14739
_cell_angle_beta   111.85261
_cell_angle_gamma  154.29584
_cell_volume       246.10571
_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 0.71487 0.28513 0.14670 1.00000
  La3 La 0.28513 0.71487 0.85330 1.00000
  Pr1 Pr 0.56881 0.43119 0.70901 1.00000
  Pr2 Pr 0.43119 0.56881 0.29099 1.00000
  Dy1 Dy 0.85482 0.14518 0.56781 1.00000
  Dy2 Dy 0.14518 0.85482 0.43219 1.00000
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