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LaPr2NdY5

Alexandria ALEX

Alex-ID: agm005152944 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaPr2NdY5
Alex-ID
agm005152944
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
614.39
ų
Cell a
8.8035
Å
Cell b
8.8035
Å
Cell c
10.0794
Å
α angle
115.89
°
β angle
115.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2NdY5
La
2.00 · 11.1%
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
0.2284
eV/atom
Corrected total energy
-99.0546
eV
Raw total energy
-99.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5074
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr3NdY4 LaY2 Pr2NdY6 Pr3Nd3Y2

Computed at

2023-01-19 16:38:06.582711

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: agm005152944).

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 agm005152944
data_agm005152944
_cell_length_a     8.80354
_cell_length_b     8.80354
_cell_length_c     10.07943
_cell_angle_alpha  115.89404
_cell_angle_beta   115.89404
_cell_angle_gamma  90.00000
_cell_volume       614.39269
_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 0.11809 0.38191 0.00000 1.00000
  Pr2 Pr 0.61809 0.11809 1.00000 1.00000
  Pr3 Pr 0.38191 0.88191 0.00000 1.00000
  Pr4 Pr 0.88191 0.61809 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.92841 0.42841 0.27287 1.00000
  Y2 Y 0.65554 0.15554 0.72713 1.00000
  Y3 Y 0.07159 0.57159 0.72713 1.00000
  Y4 Y 0.15554 0.07159 0.72713 1.00000
  Y5 Y 0.57159 0.65554 0.72713 1.00000
  Y6 Y 0.84446 0.92841 0.27287 1.00000
  Y7 Y 0.42841 0.34446 0.27287 1.00000
  Y8 Y 0.34446 0.84446 0.27287 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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