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Pr6NdCo2

Alexandria ALEX

Alex-ID: agm005706835 · Space group: Immm (#71)

Basic Information

Formula
Pr6NdCo2
Alex-ID
agm005706835
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
540.79
ų
Cell a
8.9005
Å
Cell b
8.9005
Å
Cell c
8.9005
Å
α angle
108.52
°
β angle
113.32
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdCo2
Pr
12.00 · 66.7%
Nd
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-94.8573
eV
Raw total energy
-94.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.3563
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

PrNdCo2 Pr

Computed at

2023-07-06 21:40:53.899120

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: agm005706835).

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 agm005706835
data_agm005706835
_cell_length_a     8.90048
_cell_length_b     8.90048
_cell_length_c     8.90048
_cell_angle_alpha  108.51806
_cell_angle_beta   113.32347
_cell_angle_gamma  106.64702
_cell_volume       540.78571
_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 0.51905 0.81462 0.70444 1.00000
  Pr2 Pr 0.48095 0.18538 0.29556 1.00000
  Pr3 Pr 0.11018 0.81462 0.29556 1.00000
  Pr4 Pr 0.88982 0.18538 0.70444 1.00000
  Pr5 Pr 0.78385 0.02186 0.23801 1.00000
  Pr6 Pr 0.21615 0.97814 0.76199 1.00000
  Pr7 Pr 0.21615 0.45417 0.23801 1.00000
  Pr8 Pr 0.78385 0.54583 0.76199 1.00000
  Pr9 Pr 0.67979 0.31996 0.99976 1.00000
  Pr10 Pr 0.32021 0.68004 0.00024 1.00000
  Pr11 Pr 0.32021 0.31996 0.64017 1.00000
  Pr12 Pr 0.67979 0.68004 0.35983 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.11572 0.61572 1.00000
  Co2 Co 0.50000 0.88428 0.38428 1.00000
  Co3 Co 0.71126 0.71126 1.00000 1.00000
  Co4 Co 0.28874 0.28874 0.00000 1.00000
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