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PrY4Er5

Alexandria ALEX

Alex-ID: agm003640802 · Space group: I4 (#79)

Basic Information

Formula
PrY4Er5
Alex-ID
agm003640802
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
327.61
ų
Cell a
6.3454
Å
Cell b
7.8546
Å
Cell c
7.8546
Å
α angle
80.61
°
β angle
66.18
°
γ angle
66.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY4Er5
Pr
1.00 · 10.0%
Y
4.00 · 40.0%
Er
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
0.3001
eV/atom
Corrected total energy
-50.4492
eV
Raw total energy
-50.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.2935
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

YEr5 Y5Er PrY2

Computed at

2022-04-08 07:29:35.481252

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: agm003640802).

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 agm003640802
data_agm003640802
_cell_length_a     6.34540
_cell_length_b     7.85460
_cell_length_c     7.85460
_cell_angle_alpha  80.60974
_cell_angle_beta   66.17600
_cell_angle_gamma  66.17600
_cell_volume       327.60525
_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 0.22296 0.00000 0.00000 1.00000
  Y1 Y 0.40440 0.39489 0.70301 1.00000
  Y2 Y 0.79928 0.70301 0.60511 1.00000
  Y3 Y 0.10741 0.29699 0.39489 1.00000
  Y4 Y 0.50230 0.60511 0.29699 1.00000
  Er1 Er 0.80617 0.37417 0.91155 1.00000
  Er2 Er 0.18034 0.91155 0.62583 1.00000
  Er3 Er 0.71772 0.08845 0.37417 1.00000
  Er4 Er 0.09189 0.62583 0.08845 1.00000
  Er5 Er 0.67782 1.00000 1.00000 1.00000
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