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NpCoNi2

Alexandria ALEX

Alex-ID: agm005778755 · Space group: R-3m (#166)

Basic Information

Formula
NpCoNi2
Alex-ID
agm005778755
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.11
ų
Cell a
4.8469
Å
Cell b
4.8469
Å
Cell c
8.6775
Å
α angle
73.78
°
β angle
73.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCoNi2
Np
3.00 · 25.0%
Co
3.00 · 25.0%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-96.1436
eV
Raw total energy
-96.1436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
24.0287
Total magnetisation
6.8581
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

NpCo NpNi5 Co

Computed at

2023-07-11 22:56:38.399575

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: agm005778755).

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 agm005778755
data_agm005778755
_cell_length_a     4.84692
_cell_length_b     4.84692
_cell_length_c     8.67752
_cell_angle_alpha  73.78253
_cell_angle_beta   73.78253
_cell_angle_gamma  59.99979
_cell_volume       167.11363
_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 0.85644 0.85644 0.43068 1.00000
  Np2 Np 0.14356 0.14356 0.56932 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66704 0.66704 0.99886 1.00000
  Co2 Co 0.33296 0.33296 0.00114 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.41774 0.41774 0.24626 1.00000
  Ni2 Ni 0.91825 0.41774 0.24626 1.00000
  Ni3 Ni 0.41774 0.91825 0.24626 1.00000
  Ni4 Ni 0.58226 0.58226 0.75374 1.00000
  Ni5 Ni 0.58226 0.08175 0.75374 1.00000
  Ni6 Ni 0.08175 0.58226 0.75374 1.00000
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