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Pr2Y5Er2

Alexandria ALEX

Alex-ID: agm009171306 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y5Er2
Alex-ID
agm009171306
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.23
ų
Cell a
8.0108
Å
Cell b
8.0108
Å
Cell c
10.7909
Å
α angle
77.02
°
β angle
77.02
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y5Er2
Pr
2.00 · 22.2%
Y
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-50.8479
eV
Raw total energy
-50.8479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

YEr5 Y5Er PrY2

Computed at

2024-05-10 21:15:43.054466

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: agm009171306).

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 agm009171306
data_agm009171306
_cell_length_a     8.01081
_cell_length_b     8.01081
_cell_length_c     10.79091
_cell_angle_alpha  77.02295
_cell_angle_beta   77.02295
_cell_angle_gamma  25.88945
_cell_volume       294.22846
_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 0.00072 0.00072 0.82883 1.00000
  Pr2 Pr 0.99928 0.99928 0.17117 1.00000
  Y1 Y 0.33197 0.33197 0.72032 1.00000
  Y2 Y 0.66803 0.66803 0.27968 1.00000
  Y3 Y 0.66668 0.66668 0.94458 1.00000
  Y4 Y 0.33332 0.33332 0.05542 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.66839 0.66839 0.60800 1.00000
  Er2 Er 0.33161 0.33161 0.39200 1.00000
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