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Np3Co7Cu2

Alexandria ALEX

Alex-ID: agm025597002 · Space group: R-3m (#166)

Basic Information

Formula
Np3Co7Cu2
Alex-ID
agm025597002
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.44
ų
Cell a
4.9004
Å
Cell b
4.9004
Å
Cell c
8.5789
Å
α angle
73.43
°
β angle
106.57
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Co7Cu2
Np
3.00 · 25.0%
Co
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
0.0692
eV/atom
Corrected total energy
-96.1780
eV
Raw total energy
-96.1779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
29.4201
Total magnetisation
2.2364
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

NpCo Co Cu

Computed at

2025-05-15 23:02:05

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: agm025597002).

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 agm025597002
data_agm025597002
_cell_length_a     4.90036
_cell_length_b     4.90036
_cell_length_c     8.57886
_cell_angle_alpha  73.43108
_cell_angle_beta   106.56892
_cell_angle_gamma  120.01415
_cell_volume       168.43675
_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 0.27250 0.72750 0.90075 1.00000
  Np2 Np 0.41123 0.58877 0.31810 1.00000
  Np3 Np 0.13326 0.86674 0.48363 1.00000
  Co1 Co 0.35531 0.14331 0.15370 1.00000
  Co2 Co 0.85669 0.64469 0.15370 1.00000
  Co3 Co 0.85675 0.14325 0.15348 1.00000
  Co4 Co 0.77230 0.22770 0.40086 1.00000
  Co5 Co 0.68794 0.31206 0.64824 1.00000
  Co6 Co 0.68787 0.81062 0.64802 1.00000
  Co7 Co 0.18938 0.31213 0.64802 1.00000
  Cu1 Cu 0.60590 0.39410 0.90115 1.00000
  Cu2 Cu 0.93924 0.06076 0.90057 1.00000
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