Navigation

HEAS Data Platform · Materials Science Database

Pr6Nd12Cd

Alexandria ALEX

Alex-ID: agm006123767 · Space group: R-3m (#166)

Basic Information

Formula
Pr6Nd12Cd
Alex-ID
agm006123767
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
683.25
ų
Cell a
8.8940
Å
Cell b
8.8940
Å
Cell c
8.8940
Å
α angle
97.58
°
β angle
97.58
°
γ angle
97.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd12Cd
Pr
6.00 · 31.6%
Nd
12.00 · 63.2%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
0.1050
eV/atom
Corrected total energy
-84.9000
eV
Raw total energy
-84.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9056
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Pr2NdCd3 PrNd2 Nd

Computed at

2023-08-25 15:07:08.662184

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: agm006123767).

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 agm006123767
data_agm006123767
_cell_length_a     8.89396
_cell_length_b     8.89396
_cell_length_c     8.89396
_cell_angle_alpha  97.58256
_cell_angle_beta   97.58256
_cell_angle_gamma  97.58256
_cell_volume       683.25025
_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 0.13480 0.13549 0.40673 1.00000
  Pr2 Pr 0.86451 0.59327 0.86520 1.00000
  Pr3 Pr 0.59327 0.86520 0.86451 1.00000
  Pr4 Pr 0.86520 0.86451 0.59327 1.00000
  Pr5 Pr 0.13549 0.40673 0.13480 1.00000
  Pr6 Pr 0.40673 0.13480 0.13549 1.00000
  Nd1 Nd 0.58183 0.17126 0.58174 1.00000
  Nd2 Nd 0.17126 0.58174 0.58183 1.00000
  Nd3 Nd 0.58174 0.58183 0.17126 1.00000
  Nd4 Nd 0.41817 0.82874 0.41826 1.00000
  Nd5 Nd 0.82874 0.41826 0.41817 1.00000
  Nd6 Nd 0.41826 0.41817 0.82874 1.00000
  Nd7 Nd 0.26020 0.00026 0.73986 1.00000
  Nd8 Nd 0.26014 0.73980 0.99974 1.00000
  Nd9 Nd 0.99974 0.26014 0.73980 1.00000
  Nd10 Nd 0.73980 0.99974 0.26014 1.00000
  Nd11 Nd 0.73986 0.26020 0.00026 1.00000
  Nd12 Nd 0.00026 0.73986 0.26020 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link