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La6Pr2Y

Alexandria ALEX

Alex-ID: agm017292805 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6Pr2Y
Alex-ID
agm017292805
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.07
ų
Cell a
9.8233
Å
Cell b
9.8233
Å
Cell c
9.0557
Å
α angle
90.49
°
β angle
89.51
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr2Y
La
6.00 · 66.7%
Pr
2.00 · 22.2%
Y
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-45.5086
eV
Raw total energy
-45.5086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_368_spg71

Decomposition

La5Pr La2Pr LaY2

Computed at

2025-03-24 13:37:58

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: agm017292805).

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 agm017292805
data_agm017292805
_cell_length_a     9.82326
_cell_length_b     9.82326
_cell_length_c     9.05570
_cell_angle_alpha  90.49486
_cell_angle_beta   89.50514
_cell_angle_gamma  158.23077
_cell_volume       324.06899
_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 0.61034 0.38966 0.16728 1.00000
  La2 La 0.38966 0.61034 0.83272 1.00000
  La3 La 0.05514 0.94486 0.83362 1.00000
  La4 La 0.83414 0.16586 0.50043 1.00000
  La5 La 0.94486 0.05514 0.16638 1.00000
  La6 La 0.16586 0.83414 0.49957 1.00000
  Pr1 Pr 0.27712 0.72288 0.16807 1.00000
  Pr2 Pr 0.72288 0.27712 0.83193 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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