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La8Pr3Dy

Alexandria ALEX

Alex-ID: agm017694120 · Space group: C2/m (#12)

Basic Information

Formula
La8Pr3Dy
Alex-ID
agm017694120
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.52
ų
Cell a
7.4220
Å
Cell b
7.4220
Å
Cell c
11.1829
Å
α angle
59.90
°
β angle
120.10
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr3Dy
La
8.00 · 66.7%
Pr
3.00 · 25.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
0.0112
eV/atom
Corrected total energy
-58.2403
eV
Raw total energy
-58.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
20.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

La5Pr La2Pr LaDy4

Computed at

2025-01-22 18:12:46

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: agm017694120).

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 agm017694120
data_agm017694120
_cell_length_a     7.42200
_cell_length_b     7.42200
_cell_length_c     11.18286
_cell_angle_alpha  59.90064
_cell_angle_beta   120.09936
_cell_angle_gamma  120.12778
_cell_volume       434.51583
_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 0.66865 0.83372 0.66847 1.00000
  La2 La 0.33135 0.16628 0.33153 1.00000
  La3 La 0.16732 0.83268 0.66657 1.00000
  La4 La 0.66838 0.33162 0.66788 1.00000
  La5 La 0.16628 0.33135 0.66847 1.00000
  La6 La 0.83372 0.66865 0.33153 1.00000
  La7 La 0.33162 0.66838 0.33212 1.00000
  La8 La 0.83268 0.16732 0.33343 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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