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La2Pr2Y3

Alexandria ALEX

Alex-ID: agm017669727 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Pr2Y3
Alex-ID
agm017669727
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.21
ų
Cell a
18.3523
Å
Cell b
18.3523
Å
Cell c
18.3523
Å
α angle
168.56
°
β angle
168.56
°
γ angle
16.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2Y3
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-38.6510
eV
Raw total energy
-38.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6968
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

La3Pr5 PrY2 LaY2

Computed at

2025-05-17 01:32:34

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: agm017669727).

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 agm017669727
data_agm017669727
_cell_length_a     18.35226
_cell_length_b     18.35226
_cell_length_c     18.35226
_cell_angle_alpha  168.55862
_cell_angle_beta   168.55862
_cell_angle_gamma  16.20767
_cell_volume       243.20811
_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 0.71275 0.71275 0.00000 1.00000
  La2 La 0.28725 0.28725 0.00000 1.00000
  Pr1 Pr 0.86099 0.86099 0.00000 1.00000
  Pr2 Pr 0.13901 0.13901 0.00000 1.00000
  Y1 Y 0.56807 0.56807 0.00000 1.00000
  Y2 Y 0.43193 0.43193 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
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