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Pr2Y7Er3

Alexandria ALEX

Alex-ID: agm005602828 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Y7Er3
Alex-ID
agm005602828
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
399.81
ų
Cell a
3.6105
Å
Cell b
5.8428
Å
Cell c
19.1760
Å
α angle
98.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y7Er3
Pr
2.00 · 16.7%
Y
7.00 · 58.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
0.1532
eV/atom
Corrected total energy
-66.6593
eV
Raw total energy
-66.6593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
21.1355
Total magnetisation
0.0109
μB

Additional Information

Prototype ID

A2B3C7_118_spg65

Decomposition

YEr5 Y5Er PrY2

Computed at

2023-06-13 19:02:14.712060

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: agm005602828).

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 agm005602828
data_agm005602828
_cell_length_a     3.61052
_cell_length_b     5.84283
_cell_length_c     19.17602
_cell_angle_alpha  98.76288
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.80824
_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 0.00000 0.82469 0.64938 1.00000
  Pr2 Pr 0.00000 0.17531 0.35062 1.00000
  Y1 Y 0.00000 0.42850 0.85699 1.00000
  Y2 Y 0.00000 0.72807 0.45613 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.57150 0.14301 1.00000
  Y5 Y 0.50000 0.08835 0.17670 1.00000
  Y6 Y 0.50000 0.91165 0.82330 1.00000
  Y7 Y 0.00000 0.27193 0.54387 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.64832 0.29663 1.00000
  Er3 Er 0.50000 0.35168 0.70337 1.00000
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