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PrY5Er2

Alexandria ALEX

Alex-ID: agm017288189 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
PrY5Er2
Alex-ID
agm017288189
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,030.55
ų
Cell a
7.1834
Å
Cell b
11.5580
Å
Cell c
12.4125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY5Er2
Pr
4.00 · 12.5%
Y
20.00 · 62.5%
Er
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-184.7380
eV
Raw total energy
-184.7380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
46.2127
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

YEr5 Y5Er PrY2

Computed at

2025-03-24 13:46:07

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: agm017288189).

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 agm017288189
data_agm017288189
_cell_length_a     7.18338
_cell_length_b     11.55798
_cell_length_c     12.41246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1030.54792
_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 0.50000 0.50009 0.75149 1.00000
  Pr2 Pr 0.50000 0.49991 0.24851 1.00000
  Pr3 Pr 0.50000 0.99991 0.25149 1.00000
  Pr4 Pr 0.50000 0.00009 0.74851 1.00000
  Y1 Y 0.75281 0.24988 0.66666 1.00000
  Y2 Y 0.75281 0.75012 0.33334 1.00000
  Y3 Y 0.24719 0.25012 0.16666 1.00000
  Y4 Y 0.24719 0.74988 0.83334 1.00000
  Y5 Y 0.24719 0.75012 0.33334 1.00000
  Y6 Y 0.24719 0.24988 0.66666 1.00000
  Y7 Y 0.75281 0.74988 0.83334 1.00000
  Y8 Y 0.75281 0.25012 0.16666 1.00000
  Y9 Y 0.50000 0.25106 0.91766 1.00000
  Y10 Y 0.50000 0.74894 0.08234 1.00000
  Y11 Y 0.50000 0.24894 0.41766 1.00000
  Y12 Y 0.50000 0.75106 0.58234 1.00000
  Y13 Y 0.00000 0.25101 0.91586 1.00000
  Y14 Y 0.00000 0.74899 0.08414 1.00000
  Y15 Y 0.00000 0.24899 0.41586 1.00000
  Y16 Y 0.00000 0.75101 0.58414 1.00000
  Y17 Y 0.75200 0.00000 0.00000 1.00000
  Y18 Y 0.24800 0.50000 0.50000 1.00000
  Y19 Y 0.24800 0.00000 0.00000 1.00000
  Y20 Y 0.75200 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00012 0.74895 1.00000
  Er2 Er 0.00000 0.99988 0.25105 1.00000
  Er3 Er 0.00000 0.49988 0.24895 1.00000
  Er4 Er 0.00000 0.50012 0.75105 1.00000
  Er5 Er 0.75216 0.00000 0.50000 1.00000
  Er6 Er 0.24784 0.50000 0.00000 1.00000
  Er7 Er 0.24784 0.00000 0.50000 1.00000
  Er8 Er 0.75216 0.50000 0.00000 1.00000
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