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La4Pr2NdY

Alexandria ALEX

Alex-ID: agm017887826 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pr2NdY
Alex-ID
agm017887826
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
286.36
ų
Cell a
5.2489
Å
Cell b
5.2489
Å
Cell c
10.3936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2NdY
La
4.00 · 50.0%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0119
eV/atom
Corrected total energy
-40.4178
eV
Raw total energy
-40.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaY2 LaPr La3PrNd4 La2Pr

Computed at

2025-03-02 05:39:45

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: agm017887826).

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 agm017887826
data_agm017887826
_cell_length_a     5.24893
_cell_length_b     5.24893
_cell_length_c     10.39360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.35691
_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 0.50000 0.75093 1.00000
  La2 La 0.00000 0.50000 0.24907 1.00000
  La3 La 0.50000 0.00000 0.24907 1.00000
  La4 La 0.50000 0.00000 0.75093 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
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