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La2Pr4Y

Alexandria ALEX

Alex-ID: agm003440503 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Pr4Y
Alex-ID
agm003440503
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.42
ų
Cell a
3.7263
Å
Cell b
3.7263
Å
Cell c
21.0192
Å
α angle
84.91
°
β angle
84.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr4Y
La
2.00 · 28.6%
Pr
4.00 · 57.1%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-35.3886
eV
Raw total energy
-35.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

La3Pr5 PrY2 Pr

Computed at

2022-02-20 06:41:04.725137

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: agm003440503).

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 agm003440503
data_agm003440503
_cell_length_a     3.72627
_cell_length_b     3.72627
_cell_length_c     21.01918
_cell_angle_alpha  84.91464
_cell_angle_beta   84.91464
_cell_angle_gamma  60.00000
_cell_volume       251.42498
_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 0.59468 0.59468 0.21596 1.00000
  La2 La 0.40532 0.40532 0.78404 1.00000
  Pr1 Pr 0.69097 0.69097 0.92710 1.00000
  Pr2 Pr 0.87999 0.87999 0.36002 1.00000
  Pr3 Pr 0.30903 0.30903 0.07290 1.00000
  Pr4 Pr 0.12001 0.12001 0.63998 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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