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PrY7Er3

Alexandria ALEX

Alex-ID: agm003581817 · Space group: Immm (#71)

Basic Information

Formula
PrY7Er3
Alex-ID
agm003581817
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.71
ų
Cell a
5.8068
Å
Cell b
8.4524
Å
Cell c
8.4524
Å
α angle
83.89
°
β angle
110.13
°
γ angle
110.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY7Er3
Pr
1.00 · 9.1%
Y
7.00 · 63.6%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
0.2545
eV/atom
Corrected total energy
-60.9148
eV
Raw total energy
-60.9148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.1262
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

YEr5 Y5Er PrY2

Computed at

2022-04-03 02:40:32.762012

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: agm003581817).

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 agm003581817
data_agm003581817
_cell_length_a     5.80684
_cell_length_b     8.45240
_cell_length_c     8.45240
_cell_angle_alpha  83.89483
_cell_angle_beta   110.12525
_cell_angle_gamma  110.12525
_cell_volume       365.71114
_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 0.50000 0.50000 1.00000
  Y1 Y 0.20571 0.20519 0.20519 1.00000
  Y2 Y 0.29767 0.99557 0.59999 1.00000
  Y3 Y 0.70233 0.40001 0.00443 1.00000
  Y4 Y 0.29767 0.59999 0.99557 1.00000
  Y5 Y 0.00000 0.50000 0.50000 1.00000
  Y6 Y 0.70233 0.00443 0.40001 1.00000
  Y7 Y 0.79429 0.79481 0.79481 1.00000
  Er1 Er 0.00000 0.79499 0.20501 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.20501 0.79499 1.00000
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