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Pm(Pr2Nd)6

Alexandria ALEX

Alex-ID: agm006115459 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Pr2Nd)6
Alex-ID
agm006115459
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
682.66
ų
Cell a
9.0824
Å
Cell b
9.7957
Å
Cell c
9.7957
Å
α angle
69.10
°
β angle
72.00
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Pr2Nd)6
Pm
1.00 · 5.3%
Pr
12.00 · 63.2%
Nd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-90.4901
eV
Raw total energy
-90.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2023-08-26 07:31:05.303317

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: agm006115459).

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 agm006115459
data_agm006115459
_cell_length_a     9.08244
_cell_length_b     9.79571
_cell_length_c     9.79571
_cell_angle_alpha  69.10103
_cell_angle_beta   71.99730
_cell_angle_gamma  108.00270
_cell_volume       682.66076
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.52657 0.84240 0.26315 1.00000
  Pr2 Pr 0.68417 0.89445 0.84240 1.00000
  Pr3 Pr 0.78972 0.26315 0.89445 1.00000
  Pr4 Pr 0.47343 0.15760 0.73685 1.00000
  Pr5 Pr 0.31583 0.10555 0.15760 1.00000
  Pr6 Pr 0.21028 0.73685 0.10555 1.00000
  Pr7 Pr 0.26290 0.42107 0.63178 1.00000
  Pr8 Pr 0.10532 0.36822 0.05285 1.00000
  Pr9 Pr 0.15817 0.05285 0.57893 1.00000
  Pr10 Pr 0.73710 0.57893 0.36822 1.00000
  Pr11 Pr 0.89468 0.63178 0.94715 1.00000
  Pr12 Pr 0.84183 0.94715 0.42107 1.00000
  Nd1 Nd 0.42062 0.47315 0.21083 1.00000
  Nd2 Nd 0.05253 0.68399 0.52685 1.00000
  Nd3 Nd 0.36855 0.78917 0.68399 1.00000
  Nd4 Nd 0.57938 0.52685 0.78917 1.00000
  Nd5 Nd 0.94747 0.31601 0.47315 1.00000
  Nd6 Nd 0.63145 0.21083 0.31601 1.00000
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