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Np3Ni8Ge

Alexandria ALEX

Alex-ID: agm005998412 · Space group: R3m (#160)

Basic Information

Formula
Np3Ni8Ge
Alex-ID
agm005998412
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
170.44
ų
Cell a
4.9477
Å
Cell b
4.9477
Å
Cell c
8.5318
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ni8Ge
Np
3.00 · 25.0%
Ni
8.00 · 66.7%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.1610
eV/atom
Corrected total energy
-91.6431
eV
Raw total energy
-91.6431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8664
Total magnetisation
10.2365
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

NpNi3 Np2Ni3Ge Ni3Ge

Computed at

2023-09-08 15:10:11.005506

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: agm005998412).

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 agm005998412
data_agm005998412
_cell_length_a     4.94769
_cell_length_b     4.94769
_cell_length_c     8.53182
_cell_angle_alpha  73.14473
_cell_angle_beta   73.14473
_cell_angle_gamma  60.00000
_cell_volume       170.43509
_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 0.62403 0.62403 0.12791 1.00000
  Np2 Np 0.00128 0.00128 0.99615 1.00000
  Np3 Np 0.49889 0.49889 0.50332 1.00000
  Ni1 Ni 0.56357 0.06373 0.80913 1.00000
  Ni2 Ni 0.06168 0.55950 0.31714 1.00000
  Ni3 Ni 0.56357 0.56357 0.80913 1.00000
  Ni4 Ni 0.06168 0.06168 0.31714 1.00000
  Ni5 Ni 0.81203 0.81203 0.56389 1.00000
  Ni6 Ni 0.31254 0.31254 0.06238 1.00000
  Ni7 Ni 0.06373 0.56357 0.80913 1.00000
  Ni8 Ni 0.55950 0.06168 0.31714 1.00000
  Ge1 Ge 0.12749 0.12749 0.61752 1.00000
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