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LaPr6Dy

Alexandria ALEX

Alex-ID: agm003772611 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPr6Dy
Alex-ID
agm003772611
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
286.14
ų
Cell a
5.2269
Å
Cell b
5.2269
Å
Cell c
10.4734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6Dy
La
1.00 · 12.5%
Pr
6.00 · 75.0%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-38.0846
eV
Raw total energy
-38.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

La3Pr5 PrDy5 Pr

Computed at

2022-04-20 03:10:11.867601

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: agm003772611).

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 agm003772611
data_agm003772611
_cell_length_a     5.22693
_cell_length_b     5.22693
_cell_length_c     10.47341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.14207
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.25376 1.00000
  Pr4 Pr 0.50000 0.00000 0.74624 1.00000
  Pr5 Pr 0.00000 0.50000 0.25376 1.00000
  Pr6 Pr 0.00000 0.50000 0.74624 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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