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Pr4Er5Al

Alexandria ALEX

Alex-ID: agm003661145 · Space group: I4mm (#107)

Basic Information

Formula
Pr4Er5Al
Alex-ID
agm003661145
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
328.84
ų
Cell a
5.6946
Å
Cell b
8.1150
Å
Cell c
8.1150
Å
α angle
82.93
°
β angle
69.46
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er5Al
Pr
4.00 · 40.0%
Er
5.00 · 50.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-45.0426
eV
Raw total energy
-45.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

Pr2Er7 Er2Al Pr

Computed at

2022-04-06 05:40:27.803016

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: agm003661145).

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 agm003661145
data_agm003661145
_cell_length_a     5.69461
_cell_length_b     8.11496
_cell_length_c     8.11496
_cell_angle_alpha  82.92834
_cell_angle_beta   69.45939
_cell_angle_gamma  69.45939
_cell_volume       328.83737
_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 0.45640 0.30972 0.69030 1.00000
  Pr2 Pr 0.76612 0.69030 0.69028 1.00000
  Pr3 Pr 0.14670 0.30970 0.30972 1.00000
  Pr4 Pr 0.45642 0.69028 0.30970 1.00000
  Er1 Er 0.78381 0.36169 0.99997 1.00000
  Er2 Er 0.14550 0.99997 0.63831 1.00000
  Er3 Er 0.78378 0.00003 0.36169 1.00000
  Er4 Er 0.14547 0.63831 0.00003 1.00000
  Er5 Er 0.65609 0.00000 0.00000 1.00000
  Al1 Al 0.17001 1.00000 1.00000 1.00000
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