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Np2Cu12Si7

Alexandria ALEX

Alex-ID: agm005671916 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Np2Cu12Si7
Alex-ID
agm005671916
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
301.34
ų
Cell a
3.8584
Å
Cell b
9.4965
Å
Cell c
9.4965
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cu12Si7
Np
2.00 · 9.5%
Cu
12.00 · 57.1%
Si
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-115.3217
eV
Raw total energy
-115.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3926
Total magnetisation
7.8023
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

Cu15Si4 NpCuSi2 Si

Computed at

2023-06-21 09:35:01.787609

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: agm005671916).

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 agm005671916
data_agm005671916
_cell_length_a     3.85836
_cell_length_b     9.49648
_cell_length_c     9.49648
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       301.34137
_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 0.25059 0.33333 0.66667 1.00000
  Np2 Np 0.74941 0.66667 0.33333 1.00000
  Cu1 Cu 0.24850 0.61942 0.04767 1.00000
  Cu2 Cu 0.24850 0.42825 0.38058 1.00000
  Cu3 Cu 0.24850 0.95233 0.57175 1.00000
  Cu4 Cu 0.75150 0.38058 0.95233 1.00000
  Cu5 Cu 0.75150 0.57175 0.61942 1.00000
  Cu6 Cu 0.75150 0.04767 0.42825 1.00000
  Cu7 Cu 0.24297 0.11829 0.26421 1.00000
  Cu8 Cu 0.24297 0.14591 0.88171 1.00000
  Cu9 Cu 0.24297 0.73579 0.85409 1.00000
  Cu10 Cu 0.75703 0.88171 0.73579 1.00000
  Cu11 Cu 0.75703 0.85409 0.11829 1.00000
  Cu12 Cu 0.75703 0.26421 0.14591 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.25201 0.88059 0.29373 1.00000
  Si3 Si 0.25201 0.41313 0.11941 1.00000
  Si4 Si 0.25201 0.70627 0.58687 1.00000
  Si5 Si 0.74799 0.11941 0.70627 1.00000
  Si6 Si 0.74799 0.58687 0.88059 1.00000
  Si7 Si 0.74799 0.29373 0.41313 1.00000
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