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Nd4Er5Al

Alexandria ALEX

Alex-ID: agm003661137 · Space group: I4mm (#107)

Basic Information

Formula
Nd4Er5Al
Alex-ID
agm003661137
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
324.90
ų
Cell a
5.6809
Å
Cell b
8.0784
Å
Cell c
8.0784
Å
α angle
82.90
°
β angle
69.41
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Er5Al
Nd
4.00 · 40.0%
Er
5.00 · 50.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-44.9187
eV
Raw total energy
-44.9187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0643
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

Er2Al NdEr2 Nd

Computed at

2022-04-06 04:23:19.663753

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: agm003661137).

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 agm003661137
data_agm003661137
_cell_length_a     5.68095
_cell_length_b     8.07836
_cell_length_c     8.07836
_cell_angle_alpha  82.89817
_cell_angle_beta   69.41387
_cell_angle_gamma  69.41387
_cell_volume       324.90244
_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
  Nd1 Nd 0.45619 0.31021 0.68981 1.00000
  Nd2 Nd 0.76640 0.68981 0.68979 1.00000
  Nd3 Nd 0.14600 0.31019 0.31021 1.00000
  Nd4 Nd 0.45621 0.68979 0.31019 1.00000
  Er1 Er 0.78324 0.36258 0.00002 1.00000
  Er2 Er 0.14583 0.00002 0.63742 1.00000
  Er3 Er 0.78326 0.99998 0.36258 1.00000
  Er4 Er 0.14584 0.63742 0.99998 1.00000
  Er5 Er 0.65649 0.00000 0.00000 1.00000
  Al1 Al 0.17084 0.00000 0.00000 1.00000
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