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Pr3(YEr)4

Alexandria ALEX

Alex-ID: agm005694271 · Space group: Immm (#71)

Basic Information

Formula
Pr3(YEr)4
Alex-ID
agm005694271
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
394.58
ų
Cell a
5.3052
Å
Cell b
9.3105
Å
Cell c
9.3105
Å
α angle
65.80
°
β angle
73.45
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(YEr)4
Pr
3.00 · 27.3%
Y
4.00 · 36.4%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3608
eV/atom
Formation energy
0.3541
eV/atom
Corrected total energy
-54.5603
eV
Raw total energy
-54.5603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8983
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_108_spg71

Decomposition

YEr5 Pr PrY2

Computed at

2023-07-02 02:26:40.854745

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: agm005694271).

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 agm005694271
data_agm005694271
_cell_length_a     5.30524
_cell_length_b     9.31049
_cell_length_c     9.31049
_cell_angle_alpha  65.80033
_cell_angle_beta   73.44674
_cell_angle_gamma  73.44674
_cell_volume       394.58350
_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 0.88336 0.11664 0.11664 1.00000
  Pr2 Pr 0.11664 0.88336 0.88336 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.67590 0.15592 0.49227 1.00000
  Y2 Y 0.32410 0.50773 0.84408 1.00000
  Y3 Y 0.32410 0.84408 0.50773 1.00000
  Y4 Y 0.67590 0.49227 0.15592 1.00000
  Er1 Er 0.73608 0.76392 0.76392 1.00000
  Er2 Er 0.26392 0.23608 0.23608 1.00000
  Er3 Er 0.50000 0.84959 0.15041 1.00000
  Er4 Er 0.50000 0.15041 0.84959 1.00000
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