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Pr2Y2Er5

Alexandria ALEX

Alex-ID: agm009646965 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Y2Er5
Alex-ID
agm009646965
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.27
ų
Cell a
6.1741
Å
Cell b
6.1741
Å
Cell c
10.6902
Å
α angle
73.39
°
β angle
73.39
°
γ angle
48.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y2Er5
Pr
2.00 · 22.2%
Y
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-45.0798
eV
Raw total energy
-45.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9565
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

YEr5 Pr PrY2

Computed at

2024-05-10 19:27:33.429605

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: agm009646965).

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 agm009646965
data_agm009646965
_cell_length_a     6.17410
_cell_length_b     6.17410
_cell_length_c     10.69016
_cell_angle_alpha  73.38574
_cell_angle_beta   73.38574
_cell_angle_gamma  48.37775
_cell_volume       289.27389
_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
  Pr1 Pr 0.33405 0.33405 0.22143 1.00000
  Pr2 Pr 0.66595 0.66595 0.77857 1.00000
  Y1 Y 0.99933 0.99933 0.33401 1.00000
  Y2 Y 0.00067 0.00067 0.66599 1.00000
  Er1 Er 0.33235 0.33235 0.88912 1.00000
  Er2 Er 0.66765 0.66765 0.11088 1.00000
  Er3 Er 0.66666 0.66666 0.44411 1.00000
  Er4 Er 0.33334 0.33334 0.55589 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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