Navigation

HEAS Data Platform · Materials Science Database

Pr5Nd8Th

Alexandria ALEX

Alex-ID: agm006111972 · Space group: P1 (#1)

Basic Information

Formula
Pr5Nd8Th
Alex-ID
agm006111972
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
497.02
ų
Cell a
8.2610
Å
Cell b
9.7637
Å
Cell c
7.3677
Å
α angle
100.88
°
β angle
102.99
°
γ angle
114.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd8Th
Pr
5.00 · 35.7%
Nd
8.00 · 57.1%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-69.1203
eV
Raw total energy
-69.1203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_167_spg1

Decomposition

Pr PrNd2 Th

Computed at

2023-08-13 21:48:02.441135

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: agm006111972).

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 agm006111972
data_agm006111972
_cell_length_a     8.26100
_cell_length_b     9.76369
_cell_length_c     7.36766
_cell_angle_alpha  100.87807
_cell_angle_beta   102.98973
_cell_angle_gamma  114.99263
_cell_volume       497.01818
_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 0.91668 0.25521 0.83794 1.00000
  Pr2 Pr 0.76314 0.81588 0.18950 1.00000
  Pr3 Pr 0.76192 0.81605 0.69807 1.00000
  Pr4 Pr 0.48262 0.96505 0.41114 1.00000
  Pr5 Pr 0.19658 0.10696 0.12515 1.00000
  Nd1 Nd 0.05916 0.67655 0.97882 1.00000
  Nd2 Nd 0.19634 0.11225 0.62633 1.00000
  Nd3 Nd 0.91532 0.25579 0.34604 1.00000
  Nd4 Nd 0.62041 0.39392 0.04863 1.00000
  Nd5 Nd 0.33911 0.53541 0.26794 1.00000
  Nd6 Nd 0.48192 0.95969 0.90929 1.00000
  Nd7 Nd 0.62019 0.39487 0.55730 1.00000
  Nd8 Nd 0.05802 0.67703 0.48666 1.00000
  Th1 Th 0.33856 0.53533 0.76720 1.00000
Get direct link