Navigation

HEAS Data Platform · Materials Science Database

La(Pr5Y2)2

Alexandria ALEX

Alex-ID: agm005996527 · Space group: I4/m (#87)

Basic Information

Formula
La(Pr5Y2)2
Alex-ID
agm005996527
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
581.02
ų
Cell a
6.9843
Å
Cell b
9.7665
Å
Cell c
9.7665
Å
α angle
82.65
°
β angle
69.05
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pr5Y2)2
La
1.00 · 6.7%
Pr
10.00 · 66.7%
Y
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5008
eV/atom
Formation energy
0.4960
eV/atom
Corrected total energy
-71.1793
eV
Raw total energy
-71.1793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.7901
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

La3Pr5 PrY2 Pr

Computed at

2023-08-08 21:43:52.108582

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: agm005996527).

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 agm005996527
data_agm005996527
_cell_length_a     6.98431
_cell_length_b     9.76649
_cell_length_c     9.76649
_cell_angle_alpha  82.65446
_cell_angle_beta   69.04926
_cell_angle_gamma  69.04926
_cell_volume       581.01906
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.62708 0.41654 0.83959 1.00000
  Pr3 Pr 0.95638 0.16041 0.41654 1.00000
  Pr4 Pr 0.53333 0.83959 0.58346 1.00000
  Pr5 Pr 0.88321 0.58346 0.16041 1.00000
  Pr6 Pr 0.37292 0.58346 0.16041 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.11679 0.41654 0.83959 1.00000
  Pr9 Pr 0.46667 0.16041 0.41654 1.00000
  Pr10 Pr 0.04362 0.83959 0.58346 1.00000
  Y1 Y 0.43273 0.88992 0.24462 1.00000
  Y2 Y 0.67735 0.75538 0.88992 1.00000
  Y3 Y 0.32265 0.24462 0.11008 1.00000
  Y4 Y 0.56727 0.11008 0.75538 1.00000
Get direct link