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La3PrDy4

Alexandria ALEX

Alex-ID: agm016792897 · Space group: C2/m (#12)

Basic Information

Formula
La3PrDy4
Alex-ID
agm016792897
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.48
ų
Cell a
12.1928
Å
Cell b
12.1928
Å
Cell c
6.3367
Å
α angle
74.94
°
β angle
105.06
°
γ angle
162.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrDy4
La
3.00 · 37.5%
Pr
1.00 · 12.5%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.0042
eV/atom
Corrected total energy
-38.0146
eV
Raw total energy
-38.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
9.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

La2Pr LaDy4

Computed at

2024-12-31 10:03:30

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: agm016792897).

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 agm016792897
data_agm016792897
_cell_length_a     12.19279
_cell_length_b     12.19279
_cell_length_c     6.33672
_cell_angle_alpha  74.93776
_cell_angle_beta   105.06224
_cell_angle_gamma  162.68767
_cell_volume       270.47505
_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 0.50000 1.00000
  La2 La 0.25000 0.75000 0.74970 1.00000
  La3 La 0.75000 0.25000 0.25030 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.62504 0.37496 0.78897 1.00000
  Dy2 Dy 0.37496 0.62504 0.21103 1.00000
  Dy3 Dy 0.87520 0.12480 0.71035 1.00000
  Dy4 Dy 0.12480 0.87520 0.28965 1.00000
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