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Pr4Nd3Er5

Alexandria ALEX

Alex-ID: agm003383293 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd3Er5
Alex-ID
agm003383293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.01
ų
Cell a
6.0196
Å
Cell b
8.6363
Å
Cell c
9.7700
Å
α angle
105.25
°
β angle
72.06
°
γ angle
69.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3Er5
Pr
4.00 · 33.3%
Nd
3.00 · 25.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
0.2187
eV/atom
Corrected total energy
-53.6428
eV
Raw total energy
-53.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
19.0645
Total magnetisation
0.0146
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2022-02-12 07:15:07.592747

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: agm003383293).

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 agm003383293
data_agm003383293
_cell_length_a     6.01957
_cell_length_b     8.63627
_cell_length_c     9.77002
_cell_angle_alpha  105.24592
_cell_angle_beta   72.05745
_cell_angle_gamma  69.60409
_cell_volume       412.01145
_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 0.86222 0.22357 0.05199 1.00000
  Pr2 Pr 0.17400 0.03688 0.61512 1.00000
  Pr3 Pr 0.82600 0.96312 0.38488 1.00000
  Pr4 Pr 0.13778 0.77643 0.94801 1.00000
  Nd1 Nd 0.52567 0.68738 0.26128 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.47433 0.31262 0.73872 1.00000
  Er1 Er 0.62861 0.94102 0.80177 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.21163 0.45863 0.11811 1.00000
  Er4 Er 0.78837 0.54137 0.88189 1.00000
  Er5 Er 0.37139 0.05898 0.19823 1.00000
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