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Pr6Er2In

Alexandria ALEX

Alex-ID: agm005682284 · Space group: C2/c (#15)

Basic Information

Formula
Pr6Er2In
Alex-ID
agm005682284
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
605.28
ų
Cell a
8.6163
Å
Cell b
8.6163
Å
Cell c
9.0586
Å
α angle
86.57
°
β angle
86.57
°
γ angle
64.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Er2In
Pr
12.00 · 66.7%
Er
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-80.7570
eV
Raw total energy
-80.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.4178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1749_spg15

Decomposition

Pr2Er7 Pr3In Pr

Computed at

2023-07-14 14:28:52.578974

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: agm005682284).

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 agm005682284
data_agm005682284
_cell_length_a     8.61630
_cell_length_b     8.61630
_cell_length_c     9.05858
_cell_angle_alpha  86.57455
_cell_angle_beta   86.57455
_cell_angle_gamma  64.46016
_cell_volume       605.28466
_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 0.33000 0.46303 0.35643 1.00000
  Pr2 Pr 0.53697 0.67000 0.14357 1.00000
  Pr3 Pr 0.67000 0.53697 0.64357 1.00000
  Pr4 Pr 0.46303 0.33000 0.85643 1.00000
  Pr5 Pr 0.11068 0.60484 0.01232 1.00000
  Pr6 Pr 0.39516 0.88932 0.48768 1.00000
  Pr7 Pr 0.88932 0.39516 0.98768 1.00000
  Pr8 Pr 0.60484 0.11068 0.51232 1.00000
  Pr9 Pr 0.27509 0.90474 0.87891 1.00000
  Pr10 Pr 0.09526 0.72491 0.62109 1.00000
  Pr11 Pr 0.72491 0.09526 0.12109 1.00000
  Pr12 Pr 0.90474 0.27509 0.37891 1.00000
  Er1 Er 0.14040 0.29612 0.66241 1.00000
  Er2 Er 0.70388 0.85960 0.83759 1.00000
  Er3 Er 0.85960 0.70388 0.33759 1.00000
  Er4 Er 0.29612 0.14040 0.16241 1.00000
  In1 In 0.88483 0.11517 0.75000 1.00000
  In2 In 0.11517 0.88483 0.25000 1.00000
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