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NdPuCo

Alexandria ALEX

Alex-ID: agm005689581 · Space group: I4/mmm (#139)

Basic Information

Formula
NdPuCo
Alex-ID
agm005689581
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
281.15
ų
Cell a
6.3179
Å
Cell b
7.7384
Å
Cell c
6.2993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuCo
Nd
4.00 · 33.3%
Pu
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-104.2568
eV
Raw total energy
-104.2568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
27.5323
Total magnetisation
19.2520
μB

Additional Information

Prototype ID

ABC_2223_spg2

Decomposition

Nd3Co PuCo2 Pu

Computed at

2023-06-17 07:11:33.994727

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: agm005689581).

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 agm005689581
data_agm005689581
_cell_length_a     6.31791
_cell_length_b     7.73839
_cell_length_c     6.29933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09297
_cell_volume       281.14750
_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
  Nd1 Nd 0.80829 0.61658 0.49876 1.00000
  Nd2 Nd 0.69171 0.38342 0.99876 1.00000
  Nd3 Nd 0.19171 0.38342 0.50124 1.00000
  Nd4 Nd 0.30829 0.61658 0.00124 1.00000
  Pu1 Pu 0.25029 0.00059 0.25000 1.00000
  Pu2 Pu 0.24971 0.99941 0.75000 1.00000
  Pu3 Pu 0.74971 0.99941 0.75000 1.00000
  Pu4 Pu 0.75029 0.00059 0.25000 1.00000
  Co1 Co 0.60921 0.21841 0.50027 1.00000
  Co2 Co 0.89079 0.78159 0.00027 1.00000
  Co3 Co 0.39079 0.78159 0.49973 1.00000
  Co4 Co 0.10921 0.21841 0.99973 1.00000
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