Navigation

HEAS Data Platform · Materials Science Database

Pr(YEr2)2

Alexandria ALEX

Alex-ID: agm017369952 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(YEr2)2
Alex-ID
agm017369952
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.59
ų
Cell a
17.7711
Å
Cell b
17.7711
Å
Cell c
17.7711
Å
α angle
168.51
°
β angle
168.51
°
γ angle
16.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(YEr2)2
Pr
1.00 · 14.3%
Y
2.00 · 28.6%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-35.7665
eV
Raw total energy
-35.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

YEr5 Pr PrY2

Computed at

2025-06-02 17:20:29

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: agm017369952).

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 agm017369952
data_agm017369952
_cell_length_a     17.77115
_cell_length_b     17.77115
_cell_length_c     17.77115
_cell_angle_alpha  168.51246
_cell_angle_beta   168.51246
_cell_angle_gamma  16.27328
_cell_volume       222.59011
_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 0.00000 1.00000
  Y1 Y 0.35571 0.35571 0.00000 1.00000
  Y2 Y 0.64429 0.64429 0.00000 1.00000
  Er1 Er 0.21529 0.21529 0.00000 1.00000
  Er2 Er 0.78471 0.78471 0.00000 1.00000
  Er3 Er 0.07321 0.07321 0.00000 1.00000
  Er4 Er 0.92679 0.92679 0.00000 1.00000
Get direct link