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PrEr6

Alexandria ALEX

Alex-ID: agm024387134 · Space group: C2/m (#12)

Basic Information

Formula
PrEr6
Alex-ID
agm024387134
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.81
ų
Cell a
6.1165
Å
Cell b
6.1165
Å
Cell c
7.9135
Å
α angle
82.43
°
β angle
97.57
°
γ angle
131.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr6
Pr
1.00 · 14.3%
Er
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-31.9821
eV
Raw total energy
-31.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

PrEr8 Pr2Er7

Computed at

2025-06-26 23:02:36

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: agm024387134).

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 agm024387134
data_agm024387134
_cell_length_a     6.11650
_cell_length_b     6.11650
_cell_length_c     7.91352
_cell_angle_alpha  82.43345
_cell_angle_beta   97.56655
_cell_angle_gamma  131.67791
_cell_volume       218.80858
_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 0.00000 0.00000 1.00000
  Er1 Er 0.28581 0.71419 0.85508 1.00000
  Er2 Er 0.71419 0.28581 0.14492 1.00000
  Er3 Er 0.42782 0.57218 0.28766 1.00000
  Er4 Er 0.57218 0.42782 0.71234 1.00000
  Er5 Er 0.85720 0.14280 0.56899 1.00000
  Er6 Er 0.14280 0.85720 0.43101 1.00000
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