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Pr8(NdEr)3

Alexandria ALEX

Alex-ID: agm005692263 · Space group: Immm (#71)

Basic Information

Formula
Pr8(NdEr)3
Alex-ID
agm005692263
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.81
ų
Cell a
5.7903
Å
Cell b
9.9139
Å
Cell c
9.9139
Å
α angle
102.44
°
β angle
73.04
°
γ angle
73.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8(NdEr)3
Pr
8.00 · 57.1%
Nd
3.00 · 21.4%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
0.1018
eV/atom
Corrected total energy
-64.8526
eV
Raw total energy
-64.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
19.7712
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2023-06-29 12:59:58.972602

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: agm005692263).

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 agm005692263
data_agm005692263
_cell_length_a     5.79030
_cell_length_b     9.91392
_cell_length_c     9.91392
_cell_angle_alpha  102.43774
_cell_angle_beta   73.04083
_cell_angle_gamma  73.04082
_cell_volume       491.80533
_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 0.65868 0.11917 0.56281 1.00000
  Pr2 Pr 0.34132 0.88083 0.43719 1.00000
  Pr3 Pr 0.65868 0.56281 0.11917 1.00000
  Pr4 Pr 0.34132 0.43719 0.88083 1.00000
  Pr5 Pr 0.83711 0.76654 0.56009 1.00000
  Pr6 Pr 0.16289 0.23346 0.43991 1.00000
  Pr7 Pr 0.83711 0.56009 0.76654 1.00000
  Pr8 Pr 0.16289 0.43991 0.23346 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.82071 0.17929 1.00000
  Nd3 Nd 1.00000 0.17929 0.82071 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.80010 0.19960 0.19960 1.00000
  Er3 Er 0.19990 0.80040 0.80040 1.00000
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