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Pr5(Nd6Th)2

Alexandria ALEX

Alex-ID: agm005649703 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(Nd6Th)2
Alex-ID
agm005649703
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
682.25
ų
Cell a
7.1809
Å
Cell b
8.8692
Å
Cell c
11.9806
Å
α angle
109.44
°
β angle
107.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Nd6Th)2
Pr
5.00 · 26.3%
Nd
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
0.1536
eV/atom
Corrected total energy
-93.1142
eV
Raw total energy
-93.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2718
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PrNd2 Nd Th

Computed at

2023-06-26 05:58:51.577775

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: agm005649703).

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 agm005649703
data_agm005649703
_cell_length_a     7.18086
_cell_length_b     8.86921
_cell_length_c     11.98065
_cell_angle_alpha  109.43514
_cell_angle_beta   107.43872
_cell_angle_gamma  90.00000
_cell_volume       682.24990
_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 0.75180 0.51062 0.50360 1.00000
  Pr2 Pr 0.64962 0.09569 0.29924 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.35038 0.90431 0.70076 1.00000
  Pr5 Pr 0.24820 0.48938 0.49640 1.00000
  Nd1 Nd 0.86343 0.95432 0.72685 1.00000
  Nd2 Nd 0.45451 0.79336 0.40242 1.00000
  Nd3 Nd 0.94791 0.79336 0.40242 1.00000
  Nd4 Nd 0.36137 0.38420 0.21274 1.00000
  Nd5 Nd 0.85138 0.38420 0.21274 1.00000
  Nd6 Nd 0.54629 0.70237 0.09259 1.00000
  Nd7 Nd 0.45371 0.29763 0.90741 1.00000
  Nd8 Nd 0.63863 0.61580 0.78726 1.00000
  Nd9 Nd 0.14862 0.61580 0.78726 1.00000
  Nd10 Nd 0.54549 0.20664 0.59758 1.00000
  Nd11 Nd 0.05209 0.20664 0.59758 1.00000
  Nd12 Nd 0.13657 0.04568 0.27315 1.00000
  Th1 Th 0.74918 1.00000 0.00000 1.00000
  Th2 Th 0.25082 0.00000 1.00000 1.00000
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