Navigation

HEAS Data Platform · Materials Science Database

La2Pr6Y5

Alexandria ALEX

Alex-ID: agm005649568 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2Pr6Y5
Alex-ID
agm005649568
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
923.98
ų
Cell a
3.7031
Å
Cell b
11.9632
Å
Cell c
20.8571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr6Y5
La
4.00 · 15.4%
Pr
12.00 · 46.2%
Y
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
0.0990
eV/atom
Corrected total energy
-139.1745
eV
Raw total energy
-139.1745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.5177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

La3Pr5 PrY2 Pr

Computed at

2023-06-21 04:11:31.715959

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: agm005649568).

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 agm005649568
data_agm005649568
_cell_length_a     3.70307
_cell_length_b     11.96315
_cell_length_c     20.85711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       923.97692
_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 0.32963 0.28156 1.00000
  La2 La 0.00000 0.67037 0.71844 1.00000
  La3 La 0.00000 0.82963 0.21844 1.00000
  La4 La 0.00000 0.17037 0.78156 1.00000
  Pr1 Pr 0.00000 0.07714 0.36283 1.00000
  Pr2 Pr 0.00000 0.92286 0.63717 1.00000
  Pr3 Pr 0.00000 0.57714 0.13717 1.00000
  Pr4 Pr 0.00000 0.42286 0.86283 1.00000
  Pr5 Pr 0.50000 0.32177 0.12536 1.00000
  Pr6 Pr 0.50000 0.67823 0.87464 1.00000
  Pr7 Pr 0.50000 0.82177 0.37464 1.00000
  Pr8 Pr 0.50000 0.17823 0.62536 1.00000
  Pr9 Pr 0.00000 0.56238 0.42532 1.00000
  Pr10 Pr 0.00000 0.43762 0.57468 1.00000
  Pr11 Pr 0.00000 0.06238 0.07468 1.00000
  Pr12 Pr 0.00000 0.93762 0.92532 1.00000
  Y1 Y 0.50000 0.30060 0.44184 1.00000
  Y2 Y 0.50000 0.69940 0.55816 1.00000
  Y3 Y 0.50000 0.80060 0.05816 1.00000
  Y4 Y 0.50000 0.19940 0.94184 1.00000
  Y5 Y 0.50000 0.59089 0.28018 1.00000
  Y6 Y 0.50000 0.40911 0.71982 1.00000
  Y7 Y 0.50000 0.09089 0.21982 1.00000
  Y8 Y 0.50000 0.90911 0.78018 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
Get direct link