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Pr2Y8Er3

Alexandria ALEX

Alex-ID: agm005604143 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Y8Er3
Alex-ID
agm005604143
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
862.03
ų
Cell a
3.5291
Å
Cell b
11.7595
Å
Cell c
20.7715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y8Er3
Pr
4.00 · 15.4%
Y
16.00 · 61.5%
Er
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
0.1486
eV/atom
Corrected total energy
-146.0572
eV
Raw total energy
-146.0572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.1558
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B3C8_471_spg55

Decomposition

YEr5 Y5Er PrY2

Computed at

2023-06-16 19:15:29.059070

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: agm005604143).

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 agm005604143
data_agm005604143
_cell_length_a     3.52911
_cell_length_b     11.75949
_cell_length_c     20.77149
_cell_angle_alpha  89.99995
_cell_angle_beta   89.99569
_cell_angle_gamma  90.00000
_cell_volume       862.02665
_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 0.82170 0.09980 1.00000
  Pr2 Pr 0.50000 0.17830 0.90020 1.00000
  Pr3 Pr 0.50000 0.32170 0.40019 1.00000
  Pr4 Pr 0.50000 0.67830 0.59981 1.00000
  Y1 Y 1.00000 0.70838 0.94697 1.00000
  Y2 Y 0.00000 0.29162 0.05303 1.00000
  Y3 Y 0.00000 0.20838 0.55303 1.00000
  Y4 Y 1.00000 0.79162 0.44697 1.00000
  Y5 Y 0.99999 0.05552 0.15882 1.00000
  Y6 Y 0.00001 0.94448 0.84118 1.00000
  Y7 Y 0.00001 0.55552 0.34119 1.00000
  Y8 Y 0.99999 0.44448 0.65881 1.00000
  Y9 Y 0.50000 0.87074 0.28627 1.00000
  Y10 Y 0.50000 0.12926 0.71373 1.00000
  Y11 Y 0.50000 0.37074 0.21373 1.00000
  Y12 Y 0.50000 0.62926 0.78627 1.00000
  Y13 Y 0.50001 0.54598 0.07175 1.00000
  Y14 Y 0.49999 0.45402 0.92825 1.00000
  Y15 Y 0.49999 0.04598 0.42825 1.00000
  Y16 Y 0.50001 0.95402 0.57175 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.99999 0.64478 0.20107 1.00000
  Er4 Er 0.00001 0.35522 0.79893 1.00000
  Er5 Er 0.00001 0.14478 0.29893 1.00000
  Er6 Er 0.99999 0.85522 0.70107 1.00000
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