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Np2Co15Ni2

Alexandria ALEX

Alex-ID: agm005548898 · Space group: R-3m (#166)

Basic Information

Formula
Np2Co15Ni2
Alex-ID
agm005548898
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.50
ų
Cell a
6.2296
Å
Cell b
6.2296
Å
Cell c
6.2296
Å
α angle
82.81
°
β angle
82.81
°
γ angle
82.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Co15Ni2
Np
2.00 · 10.5%
Co
15.00 · 78.9%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-144.6088
eV
Raw total energy
-144.6088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
22.5796
Total magnetisation
14.9209
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

NpCo NpNi5 Co

Computed at

2023-05-31 00:33:33.044426

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: agm005548898).

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 agm005548898
data_agm005548898
_cell_length_a     6.22958
_cell_length_b     6.22958
_cell_length_c     6.22958
_cell_angle_alpha  82.81455
_cell_angle_beta   82.81455
_cell_angle_gamma  82.81455
_cell_volume       236.49748
_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 0.34075 0.34075 0.34075 1.00000
  Np2 Np 0.65925 0.65925 0.65925 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 1.00000 0.70817 0.29183 1.00000
  Co5 Co 0.70817 0.29183 1.00000 1.00000
  Co6 Co 0.29183 0.00000 0.70817 1.00000
  Co7 Co 0.29183 0.70817 0.00000 1.00000
  Co8 Co 0.70817 1.00000 0.29183 1.00000
  Co9 Co 0.00000 0.29183 0.70817 1.00000
  Co10 Co 0.15152 0.65053 0.65053 1.00000
  Co11 Co 0.65053 0.65053 0.15152 1.00000
  Co12 Co 0.65053 0.15152 0.65053 1.00000
  Co13 Co 0.84848 0.34947 0.34947 1.00000
  Co14 Co 0.34947 0.34947 0.84848 1.00000
  Co15 Co 0.34947 0.84848 0.34947 1.00000
  Ni1 Ni 0.10054 0.10054 0.10054 1.00000
  Ni2 Ni 0.89946 0.89946 0.89946 1.00000
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