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Pr5Nd12Er

Alexandria ALEX

Alex-ID: agm063000370 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd12Er
Alex-ID
agm063000370
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
634.91
ų
Cell a
6.3935
Å
Cell b
6.3935
Å
Cell c
18.0552
Å
α angle
86.59
°
β angle
93.41
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd12Er
Pr
5.00 · 27.8%
Nd
12.00 · 66.7%
Er
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-85.5979
eV
Raw total energy
-85.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
21.8595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_134_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2025-02-26 00:18:35

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: agm063000370).

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 agm063000370
data_agm063000370
_cell_length_a     6.39352
_cell_length_b     6.39352
_cell_length_c     18.05521
_cell_angle_alpha  86.59101
_cell_angle_beta   93.40899
_cell_angle_gamma  60.04235
_cell_volume       634.90668
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.83334 0.83334 0.50000 1.00000
  Pr3 Pr 0.16666 0.16666 0.50000 1.00000
  Pr4 Pr 0.33343 0.33343 0.00000 1.00000
  Pr5 Pr 0.66657 0.66657 0.00000 1.00000
  Nd1 Nd 0.77698 0.22302 0.33271 1.00000
  Nd2 Nd 0.22302 0.77698 0.66729 1.00000
  Nd3 Nd 0.61280 0.38720 0.83391 1.00000
  Nd4 Nd 0.38720 0.61280 0.16609 1.00000
  Nd5 Nd 0.94393 0.72442 0.83391 1.00000
  Nd6 Nd 0.72442 0.94393 0.16609 1.00000
  Nd7 Nd 0.27558 0.05607 0.83391 1.00000
  Nd8 Nd 0.05607 0.27558 0.16609 1.00000
  Nd9 Nd 0.88909 0.44477 0.66724 1.00000
  Nd10 Nd 0.55523 0.11091 0.66724 1.00000
  Nd11 Nd 0.44477 0.88909 0.33276 1.00000
  Nd12 Nd 0.11091 0.55523 0.33276 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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