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Np(Cd3Co)4

Alexandria ALEX

Alex-ID: agm099444516 · Space group: P1 (#1)

Basic Information

Formula
Np(Cd3Co)4
Alex-ID
agm099444516
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.73
ų
Cell a
4.6074
Å
Cell b
8.5391
Å
Cell c
8.6620
Å
α angle
77.51
°
β angle
89.83
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Cd3Co)4
Np
1.00 · 5.9%
Cd
12.00 · 70.6%
Co
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
0.1162
eV/atom
Corrected total energy
-50.5427
eV
Raw total energy
-50.5427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.0387
Total magnetisation
-0.3631
μB

Additional Information

Prototype ID

AB4C12_1267_spg6

Decomposition

Co Cd NpCo

Computed at

2025-04-14 17:50:25

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: agm099444516).

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 agm099444516
data_agm099444516
_cell_length_a     4.60742
_cell_length_b     8.53911
_cell_length_c     8.66199
_cell_angle_alpha  77.51456
_cell_angle_beta   89.83114
_cell_angle_gamma  90.20499
_cell_volume       332.72732
_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
  Np1 Np 0.89092 0.78610 0.75389 1.00000
  Cd1 Cd 0.39734 0.05602 0.87522 1.00000
  Cd2 Cd 0.54645 0.98106 0.21466 1.00000
  Cd3 Cd 0.39633 0.48340 0.81053 1.00000
  Cd4 Cd 0.42874 0.37170 0.15601 1.00000
  Cd5 Cd 0.39211 0.71541 0.04878 1.00000
  Cd6 Cd 0.39310 0.71716 0.48736 1.00000
  Cd7 Cd 0.93077 0.23453 0.00495 1.00000
  Cd8 Cd 0.40845 0.39237 0.48959 1.00000
  Cd9 Cd 0.40155 0.03989 0.54071 1.00000
  Cd10 Cd 0.90055 0.63637 0.28325 1.00000
  Cd11 Cd 0.89680 0.22702 0.68078 1.00000
  Cd12 Cd 0.92983 0.20752 0.34697 1.00000
  Co1 Co 0.89644 0.88735 0.96893 1.00000
  Co2 Co 0.89823 0.87631 0.49572 1.00000
  Co3 Co 0.89623 0.57171 0.97042 1.00000
  Co4 Co 0.89616 0.56608 0.62222 1.00000
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