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LaPr2Nd5Dy

Alexandria ALEX

Alex-ID: agm005164492 · Space group: I4/mcm (#140)

Basic Information

Formula
LaPr2Nd5Dy
Alex-ID
agm005164492
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
644.11
ų
Cell a
8.9742
Å
Cell b
8.9742
Å
Cell c
10.2094
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Nd5Dy
La
2.00 · 11.1%
Pr
4.00 · 22.2%
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2644
eV/atom
Formation energy
0.2610
eV/atom
Corrected total energy
-81.2240
eV
Raw total energy
-81.2240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2415
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrNd2 La3PrNd4 PrNd3Dy4 Nd

Computed at

2023-01-08 07:01:41.576495

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: agm005164492).

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 agm005164492
data_agm005164492
_cell_length_a     8.97425
_cell_length_b     8.97425
_cell_length_c     10.20937
_cell_angle_alpha  116.07264
_cell_angle_beta   116.07264
_cell_angle_gamma  90.00000
_cell_volume       644.10931
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.11794 0.38206 0.00000 1.00000
  Pr2 Pr 0.61794 0.11794 1.00000 1.00000
  Pr3 Pr 0.38206 0.88206 0.00000 1.00000
  Pr4 Pr 0.88206 0.61794 0.00000 1.00000
  Nd1 Nd 0.92965 0.42965 0.27672 1.00000
  Nd2 Nd 0.65293 0.15293 0.72328 1.00000
  Nd3 Nd 0.07035 0.57035 0.72328 1.00000
  Nd4 Nd 0.15293 0.07035 0.72328 1.00000
  Nd5 Nd 0.57035 0.65293 0.72328 1.00000
  Nd6 Nd 0.84707 0.92965 0.27672 1.00000
  Nd7 Nd 0.42965 0.34707 0.27672 1.00000
  Nd8 Nd 0.34707 0.84707 0.27672 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
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