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Pr6Nd8Fe

Alexandria ALEX

Alex-ID: agm071585142 · Space group: P1 (#1)

Basic Information

Formula
Pr6Nd8Fe
Alex-ID
agm071585142
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
517.45
ų
Cell a
6.4712
Å
Cell b
8.3589
Å
Cell c
9.8988
Å
α angle
89.82
°
β angle
89.76
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd8Fe
Pr
6.00 · 40.0%
Nd
8.00 · 53.3%
Fe
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-74.5051
eV
Raw total energy
-74.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
24.3667
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB6C8_202_spg2

Decomposition

Pr PrNd2 Fe

Computed at

2024-10-06 02:19:17.131575

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: agm071585142).

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 agm071585142
data_agm071585142
_cell_length_a     6.47115
_cell_length_b     8.35888
_cell_length_c     9.89885
_cell_angle_alpha  89.81971
_cell_angle_beta   89.75761
_cell_angle_gamma  75.10793
_cell_volume       517.45404
_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 0.66751 0.77627 0.25847 1.00000
  Pr2 Pr 0.80762 0.34901 0.11756 1.00000
  Pr3 Pr 0.37778 0.64600 0.54328 1.00000
  Pr4 Pr 0.23851 0.56406 0.18692 1.00000
  Pr5 Pr 0.08902 0.99189 0.32961 1.00000
  Pr6 Pr 0.52562 0.70920 0.90602 1.00000
  Nd1 Nd 0.94146 0.42297 0.47216 1.00000
  Nd2 Nd 0.94751 0.92401 0.97690 1.00000
  Nd3 Nd 0.52503 0.19939 0.39667 1.00000
  Nd4 Nd 0.23443 0.05539 0.69310 1.00000
  Nd5 Nd 0.08818 0.50041 0.83873 1.00000
  Nd6 Nd 0.37567 0.13509 0.04728 1.00000
  Nd7 Nd 0.67193 0.27613 0.76478 1.00000
  Nd8 Nd 0.80499 0.85154 0.61840 1.00000
  Fe1 Fe 0.30712 0.34905 0.61833 1.00000
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