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Pr2Nd3Er5

Alexandria ALEX

Alex-ID: agm005628752 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr2Nd3Er5
Alex-ID
agm005628752
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
669.87
ų
Cell a
9.3539
Å
Cell b
9.3452
Å
Cell c
11.2229
Å
α angle
124.22
°
β angle
124.23
°
γ angle
69.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Er5
Pr
4.00 · 20.0%
Nd
6.00 · 30.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
0.1799
eV/atom
Corrected total energy
-89.8014
eV
Raw total energy
-89.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
30.4163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2023-06-25 08:38:11.956638

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: agm005628752).

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 agm005628752
data_agm005628752
_cell_length_a     9.35386
_cell_length_b     9.34525
_cell_length_c     11.22291
_cell_angle_alpha  124.21632
_cell_angle_beta   124.23352
_cell_angle_gamma  69.49595
_cell_volume       669.86971
_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 0.76731 0.02119 0.74274 1.00000
  Pr2 Pr 0.23269 0.97881 0.25726 1.00000
  Pr3 Pr 0.47543 0.72155 0.74274 1.00000
  Pr4 Pr 0.52457 0.27845 0.25726 1.00000
  Nd1 Nd 0.23012 0.98011 0.96023 1.00000
  Nd2 Nd 0.76988 0.01989 0.03977 1.00000
  Nd3 Nd 0.72615 0.48031 0.25382 1.00000
  Nd4 Nd 0.27385 0.51969 0.74618 1.00000
  Nd5 Nd 0.02766 0.77351 0.25382 1.00000
  Nd6 Nd 0.97234 0.22649 0.74618 1.00000
  Er1 Er 0.27176 0.52176 0.04353 1.00000
  Er2 Er 0.72824 0.47824 0.95647 1.00000
  Er3 Er 0.02613 0.77612 0.55225 1.00000
  Er4 Er 0.52652 0.27652 0.55304 1.00000
  Er5 Er 0.97387 0.22388 0.44775 1.00000
  Er6 Er 0.47348 0.72348 0.44696 1.00000
  Er7 Er 0.86866 0.61386 0.73015 1.00000
  Er8 Er 0.13134 0.38614 0.26985 1.00000
  Er9 Er 0.36149 0.11629 0.73015 1.00000
  Er10 Er 0.63851 0.88371 0.26985 1.00000
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