Navigation

HEAS Data Platform · Materials Science Database

Pm8Nd6Pd

Alexandria ALEX

Alex-ID: agm072168265 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Nd6Pd
Alex-ID
agm072168265
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
515.67
ų
Cell a
8.3597
Å
Cell b
8.3597
Å
Cell c
8.3597
Å
α angle
72.31
°
β angle
72.31
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Nd6Pd
Pm
8.00 · 53.3%
Nd
6.00 · 40.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-72.4077
eV
Raw total energy
-72.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9905
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Pm2Nd Nd PmPd

Computed at

2024-10-07 02:20:08.975166

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: agm072168265).

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 agm072168265
data_agm072168265
_cell_length_a     8.35965
_cell_length_b     8.35965
_cell_length_c     8.35965
_cell_angle_alpha  72.31146
_cell_angle_beta   72.31146
_cell_angle_gamma  72.31146
_cell_volume       515.67093
_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
  Pm1 Pm 0.24956 0.24956 0.24956 1.00000
  Pm2 Pm 0.75044 0.75044 0.75044 1.00000
  Pm3 Pm 0.88271 0.04380 0.34427 1.00000
  Pm4 Pm 0.34427 0.88271 0.04380 1.00000
  Pm5 Pm 0.04380 0.34427 0.88271 1.00000
  Pm6 Pm 0.11729 0.95620 0.65573 1.00000
  Pm7 Pm 0.65573 0.11729 0.95620 1.00000
  Pm8 Pm 0.95620 0.65573 0.11729 1.00000
  Nd1 Nd 0.17781 0.60827 0.45777 1.00000
  Nd2 Nd 0.45777 0.17781 0.60827 1.00000
  Nd3 Nd 0.60827 0.45777 0.17781 1.00000
  Nd4 Nd 0.82219 0.39173 0.54223 1.00000
  Nd5 Nd 0.54223 0.82219 0.39173 1.00000
  Nd6 Nd 0.39173 0.54223 0.82219 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link