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Pr(Nd3Co4)2

Alexandria ALEX

Alex-ID: agm071840937 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Nd3Co4)2
Alex-ID
agm071840937
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
323.76
ų
Cell a
7.2420
Å
Cell b
7.2420
Å
Cell c
7.2420
Å
α angle
106.10
°
β angle
106.10
°
γ angle
106.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd3Co4)2
Pr
1.00 · 6.7%
Nd
6.00 · 40.0%
Co
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-89.8296
eV
Raw total energy
-89.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.3897
Total magnetisation
5.3487
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

PrNdCo2 Nd2Co17 NdCo

Computed at

2024-10-05 20:07:36.454308

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: agm071840937).

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 agm071840937
data_agm071840937
_cell_length_a     7.24204
_cell_length_b     7.24204
_cell_length_c     7.24204
_cell_angle_alpha  106.10203
_cell_angle_beta   106.10203
_cell_angle_gamma  106.10203
_cell_volume       323.75805
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.72643 0.34241 0.83231 1.00000
  Nd2 Nd 0.34241 0.83231 0.72643 1.00000
  Nd3 Nd 0.83231 0.72643 0.34241 1.00000
  Nd4 Nd 0.27357 0.65759 0.16769 1.00000
  Nd5 Nd 0.65759 0.16769 0.27357 1.00000
  Nd6 Nd 0.16769 0.27357 0.65759 1.00000
  Co1 Co 0.63927 0.63927 0.63927 1.00000
  Co2 Co 0.36073 0.36073 0.36073 1.00000
  Co3 Co 0.56876 0.64261 0.94155 1.00000
  Co4 Co 0.64261 0.94155 0.56876 1.00000
  Co5 Co 0.94155 0.56876 0.64261 1.00000
  Co6 Co 0.43124 0.35739 0.05845 1.00000
  Co7 Co 0.35739 0.05845 0.43124 1.00000
  Co8 Co 0.05845 0.43124 0.35739 1.00000
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