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Pm8Pr6Nd

Alexandria ALEX

Alex-ID: agm003699342 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Pr6Nd
Alex-ID
agm003699342
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
533.19
ų
Cell a
9.4885
Å
Cell b
9.4885
Å
Cell c
8.7622
Å
α angle
57.22
°
β angle
57.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pr6Nd
Pm
8.00 · 53.3%
Pr
6.00 · 40.0%
Nd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-69.3299
eV
Raw total energy
-69.3299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6483
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_108_spg148

Decomposition

Pm2Pr Pr Pm2Nd

Computed at

2022-04-13 13:40:25.860445

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: agm003699342).

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 agm003699342
data_agm003699342
_cell_length_a     9.48849
_cell_length_b     9.48849
_cell_length_c     8.76216
_cell_angle_alpha  57.21779
_cell_angle_beta   57.21779
_cell_angle_gamma  60.00000
_cell_volume       533.19425
_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 0.34165 0.22931 0.51290 1.00000
  Pm2 Pm 0.77069 0.08386 0.48710 1.00000
  Pm3 Pm 0.08386 0.65835 0.48710 1.00000
  Pm4 Pm 0.57106 0.57106 0.28682 1.00000
  Pm5 Pm 0.42894 0.42894 0.71318 1.00000
  Pm6 Pm 0.91614 0.34165 0.51290 1.00000
  Pm7 Pm 0.22931 0.91614 0.51290 1.00000
  Pm8 Pm 0.65835 0.77069 0.48710 1.00000
  Pr1 Pr 0.44435 0.89292 0.92570 1.00000
  Pr2 Pr 0.10708 0.26297 0.07430 1.00000
  Pr3 Pr 0.26297 0.55565 0.07430 1.00000
  Pr4 Pr 0.73703 0.44435 0.92570 1.00000
  Pr5 Pr 0.89292 0.73703 0.92570 1.00000
  Pr6 Pr 0.55565 0.10708 0.07430 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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