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PrNd6Th

Alexandria ALEX

Alex-ID: agm005779455 · Space group: P-1 (#2)

Basic Information

Formula
PrNd6Th
Alex-ID
agm005779455
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.97
ų
Cell a
6.8863
Å
Cell b
6.6864
Å
Cell c
6.9050
Å
α angle
84.69
°
β angle
61.49
°
γ angle
89.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd6Th
Pr
1.00 · 12.5%
Nd
6.00 · 75.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.1931
eV/atom
Corrected total energy
-39.2954
eV
Raw total energy
-39.2954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

PrNd2 Nd Th

Computed at

2023-07-25 01:56:17.502815

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: agm005779455).

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 agm005779455
data_agm005779455
_cell_length_a     6.88627
_cell_length_b     6.68641
_cell_length_c     6.90497
_cell_angle_alpha  84.69483
_cell_angle_beta   61.48970
_cell_angle_gamma  89.41459
_cell_volume       277.97403
_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 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.08927 0.76499 0.48538 1.00000
  Nd2 Nd 0.57989 0.74303 0.51098 1.00000
  Nd3 Nd 0.42011 0.25697 0.48902 1.00000
  Nd4 Nd 0.91073 0.23501 0.51462 1.00000
  Nd5 Nd 0.54094 0.75656 0.00258 1.00000
  Nd6 Nd 0.45906 0.24344 0.99742 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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