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LaPr8Dy5

Alexandria ALEX

Alex-ID: agm006111293 · Space group: P1 (#1)

Basic Information

Formula
LaPr8Dy5
Alex-ID
agm006111293
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
495.89
ų
Cell a
8.6838
Å
Cell b
8.7364
Å
Cell c
8.7511
Å
α angle
117.28
°
β angle
98.99
°
γ angle
112.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr8Dy5
La
1.00 · 7.1%
Pr
8.00 · 57.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
0.1603
eV/atom
Corrected total energy
-63.9735
eV
Raw total energy
-63.9735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
19.0622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

La3Pr5 PrDy5 Pr

Computed at

2023-08-11 08:06:21.178562

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: agm006111293).

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 agm006111293
data_agm006111293
_cell_length_a     8.68380
_cell_length_b     8.73642
_cell_length_c     8.75112
_cell_angle_alpha  117.27881
_cell_angle_beta   98.98617
_cell_angle_gamma  112.93509
_cell_volume       495.88698
_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 0.46494 0.62230 0.97371 1.00000
  Pr1 Pr 0.09488 0.62120 0.88940 1.00000
  Pr2 Pr 0.89665 0.10402 0.62385 1.00000
  Pr3 Pr 0.76080 0.24264 0.30341 1.00000
  Pr4 Pr 0.67552 0.35480 0.92236 1.00000
  Pr5 Pr 0.55895 0.61690 0.34106 1.00000
  Pr6 Pr 0.53121 0.88952 0.77572 1.00000
  Pr7 Pr 0.25819 0.35415 0.48871 1.00000
  Pr8 Pr 0.06273 0.75074 0.51275 1.00000
  Dy1 Dy 0.08117 0.37366 0.11355 1.00000
  Dy2 Dy 0.93473 0.88482 0.17931 1.00000
  Dy3 Dy 0.73045 0.60213 0.69645 1.00000
  Dy4 Dy 0.40385 0.98196 0.39253 1.00000
  Dy5 Dy 0.29593 0.10114 0.03718 1.00000
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