Navigation

HEAS Data Platform · Materials Science Database

Pr6Nd5Th

Alexandria ALEX

Alex-ID: agm006118640 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Nd5Th
Alex-ID
agm006118640
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.81
ų
Cell a
6.3812
Å
Cell b
7.3888
Å
Cell c
11.6462
Å
α angle
108.46
°
β angle
122.92
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd5Th
Pr
6.00 · 50.0%
Nd
5.00 · 41.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-59.5949
eV
Raw total energy
-59.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7272
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

Pr PrNd2 Th

Computed at

2023-09-04 10:12:26.958137

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: agm006118640).

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 agm006118640
data_agm006118640
_cell_length_a     6.38124
_cell_length_b     7.38875
_cell_length_c     11.64616
_cell_angle_alpha  108.45724
_cell_angle_beta   122.92088
_cell_angle_gamma  90.04157
_cell_volume       426.80503
_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 0.83685 0.58970 0.67175 1.00000
  Pr2 Pr 0.83626 0.08225 0.67157 1.00000
  Pr3 Pr 0.50044 0.75704 0.00033 1.00000
  Pr4 Pr 0.49956 0.24296 0.99967 1.00000
  Pr5 Pr 0.16374 0.91775 0.32843 1.00000
  Pr6 Pr 0.16315 0.41030 0.32825 1.00000
  Nd1 Nd 0.65824 0.16573 0.33116 1.00000
  Nd2 Nd 0.33320 0.33300 0.66591 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66680 0.66700 0.33409 1.00000
  Nd5 Nd 0.34176 0.83427 0.66884 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link