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Pr(ErAl)6

Alexandria ALEX

Alex-ID: agm003696166 · Space group: Immm (#71)

Basic Information

Formula
Pr(ErAl)6
Alex-ID
agm003696166
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.25
ų
Cell a
5.8890
Å
Cell b
7.8778
Å
Cell c
7.8778
Å
α angle
83.56
°
β angle
68.05
°
γ angle
68.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ErAl)6
Pr
1.00 · 7.7%
Er
6.00 · 46.2%
Al
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.3274
eV/atom
Corrected total energy
-58.8900
eV
Raw total energy
-58.8900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

ErAl Pr

Computed at

2022-04-13 09:30:14.966064

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: agm003696166).

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 agm003696166
data_agm003696166
_cell_length_a     5.88899
_cell_length_b     7.87784
_cell_length_c     7.87784
_cell_angle_alpha  83.56264
_cell_angle_beta   68.05172
_cell_angle_gamma  68.05172
_cell_volume       314.25355
_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 0.34584 0.65416 0.65416 1.00000
  Er2 Er 0.65416 0.34584 0.34584 1.00000
  Er3 Er 0.00000 0.33617 0.66383 1.00000
  Er4 Er 0.00000 0.66383 0.33617 1.00000
  Er5 Er 0.31732 0.18268 0.18268 1.00000
  Er6 Er 0.68268 0.81732 0.81732 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.50000 0.76301 0.23699 1.00000
  Al6 Al 0.50000 0.23699 0.76301 1.00000
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