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Pr3Nd8Er3

Alexandria ALEX

Alex-ID: agm005692272 · Space group: Immm (#71)

Basic Information

Formula
Pr3Nd8Er3
Alex-ID
agm005692272
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
487.82
ų
Cell a
5.7807
Å
Cell b
9.8809
Å
Cell c
9.8808
Å
α angle
102.32
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd8Er3
Pr
3.00 · 21.4%
Nd
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0997
eV/atom
Corrected total energy
-64.8242
eV
Raw total energy
-64.8242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
20.1615
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2023-06-30 23:16:35.518092

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: agm005692272).

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 agm005692272
data_agm005692272
_cell_length_a     5.78071
_cell_length_b     9.88085
_cell_length_c     9.88076
_cell_angle_alpha  102.31658
_cell_angle_beta   73.00162
_cell_angle_gamma  73.00173
_cell_volume       487.81750
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00001 0.81998 0.18001 1.00000
  Pr3 Pr 0.99999 0.18002 0.81999 1.00000
  Nd1 Nd 0.65939 0.11951 0.56106 1.00000
  Nd2 Nd 0.34061 0.88049 0.43894 1.00000
  Nd3 Nd 0.65939 0.56105 0.11951 1.00000
  Nd4 Nd 0.34061 0.43895 0.88049 1.00000
  Nd5 Nd 0.83795 0.76525 0.55960 1.00000
  Nd6 Nd 0.16205 0.23475 0.44040 1.00000
  Nd7 Nd 0.83795 0.55961 0.76524 1.00000
  Nd8 Nd 0.16205 0.44039 0.23476 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79881 0.20099 0.20099 1.00000
  Er3 Er 0.20119 0.79901 0.79901 1.00000
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