Navigation

HEAS Data Platform · Materials Science Database

Sr(Pr3Y)2

Alexandria ALEX

Alex-ID: agm005659604 · Space group: P-6m2 (#187)

Basic Information

Formula
Sr(Pr3Y)2
Alex-ID
agm005659604
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
336.62
ų
Cell a
3.7342
Å
Cell b
3.7342
Å
Cell c
27.8747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Pr3Y)2
Sr
1.00 · 11.1%
Pr
6.00 · 66.7%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-42.5364
eV
Raw total energy
-42.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
14.5644
Total magnetisation
0.0308
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

PrY2 Sr Pr

Computed at

2023-07-09 15:36:37.029546

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: agm005659604).

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 agm005659604
data_agm005659604
_cell_length_a     3.73420
_cell_length_b     3.73420
_cell_length_c     27.87471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       336.61692
_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
  Sr1 Sr 0.66667 0.33333 0.00000 1.00000
  Pr1 Pr 0.33333 0.66667 0.12108 1.00000
  Pr2 Pr 0.66667 0.33333 0.56523 1.00000
  Pr3 Pr 0.66667 0.33333 0.22659 1.00000
  Pr4 Pr 0.66667 0.33333 0.77341 1.00000
  Pr5 Pr 0.66667 0.33333 0.43477 1.00000
  Pr6 Pr 0.33333 0.66667 0.87892 1.00000
  Y1 Y 0.33333 0.66667 0.66659 1.00000
  Y2 Y 0.33333 0.66667 0.33341 1.00000
Get direct link