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La12Pr5Dy

Alexandria ALEX

Alex-ID: agm065892170 · Space group: Cmmm (#65)

Basic Information

Formula
La12Pr5Dy
Alex-ID
agm065892170
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
650.87
ų
Cell a
8.3021
Å
Cell b
8.3021
Å
Cell c
15.7283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr5Dy
La
12.00 · 66.7%
Pr
5.00 · 27.8%
Dy
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-87.4747
eV
Raw total energy
-87.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
32.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_42_spg12

Decomposition

La5Pr La2Pr LaDy4

Computed at

2025-03-01 07:11:32

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: agm065892170).

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 agm065892170
data_agm065892170
_cell_length_a     8.30206
_cell_length_b     8.30206
_cell_length_c     15.72826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10154
_cell_volume       650.86592
_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 0.16850 1.00000
  La2 La 0.00000 0.00000 0.83150 1.00000
  La3 La 0.50000 0.50000 0.33515 1.00000
  La4 La 0.50000 0.50000 0.66485 1.00000
  La5 La 0.16595 0.83405 0.33487 1.00000
  La6 La 0.16595 0.83405 0.66513 1.00000
  La7 La 0.83405 0.16595 0.33487 1.00000
  La8 La 0.83405 0.16595 0.66513 1.00000
  La9 La 0.33350 0.66650 0.83243 1.00000
  La10 La 0.66650 0.33350 0.83243 1.00000
  La11 La 0.33350 0.66650 0.16757 1.00000
  La12 La 0.66650 0.33350 0.16757 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16686 0.83314 0.00000 1.00000
  Pr3 Pr 0.83314 0.16686 0.00000 1.00000
  Pr4 Pr 0.66551 0.33449 0.50000 1.00000
  Pr5 Pr 0.33449 0.66551 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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