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Pr8Er3

Alexandria ALEX

Alex-ID: agm007806639 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Er3
Alex-ID
agm007806639
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.72
ų
Cell a
6.3183
Å
Cell b
6.3183
Å
Cell c
17.1381
Å
α angle
90.01
°
β angle
90.01
°
γ angle
33.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Er3
Pr
8.00 · 72.7%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-51.7701
eV
Raw total energy
-51.7701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8812
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B8_7_spg12

Decomposition

Pr2Er7 Pr

Computed at

2024-05-27 22:56:36.884962

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: agm007806639).

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 agm007806639
data_agm007806639
_cell_length_a     6.31832
_cell_length_b     6.31832
_cell_length_c     17.13807
_cell_angle_alpha  90.00950
_cell_angle_beta   90.00950
_cell_angle_gamma  33.71125
_cell_volume       379.72070
_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 0.72558 0.72558 0.40958 1.00000
  Pr2 Pr 0.27442 0.27442 0.59042 1.00000
  Pr3 Pr 0.54480 0.54480 0.68198 1.00000
  Pr4 Pr 0.45520 0.45520 0.31802 1.00000
  Pr5 Pr 0.81532 0.81532 0.77470 1.00000
  Pr6 Pr 0.18468 0.18468 0.22530 1.00000
  Pr7 Pr 0.63505 0.63505 0.04429 1.00000
  Pr8 Pr 0.36495 0.36495 0.95571 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.91054 0.91054 0.13559 1.00000
  Er3 Er 0.08946 0.08946 0.86441 1.00000
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