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Pr2YEr4

Alexandria ALEX

Alex-ID: agm017292182 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2YEr4
Alex-ID
agm017292182
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.88
ų
Cell a
3.5765
Å
Cell b
3.5765
Å
Cell c
17.9162
Å
α angle
84.26
°
β angle
95.74
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YEr4
Pr
2.00 · 28.6%
Y
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-34.0635
eV
Raw total energy
-34.0634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

YEr5 Pr PrY2

Computed at

2025-06-05 19:37:47

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: agm017292182).

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 agm017292182
data_agm017292182
_cell_length_a     3.57653
_cell_length_b     3.57653
_cell_length_c     17.91615
_cell_angle_alpha  84.26343
_cell_angle_beta   95.73657
_cell_angle_gamma  90.01076
_cell_volume       226.87538
_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 0.78823 0.21177 0.57642 1.00000
  Pr2 Pr 0.21177 0.78823 0.42358 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.92943 0.07057 0.85961 1.00000
  Er2 Er 0.07057 0.92943 0.14039 1.00000
  Er3 Er 0.63905 0.36095 0.27752 1.00000
  Er4 Er 0.36095 0.63905 0.72248 1.00000
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