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NpNi5Ge2

Alexandria ALEX

Alex-ID: agm005957765 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NpNi5Ge2
Alex-ID
agm005957765
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.47
ų
Cell a
3.6464
Å
Cell b
6.0219
Å
Cell c
6.0219
Å
α angle
67.08
°
β angle
72.38
°
γ angle
72.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi5Ge2
Np
1.00 · 12.5%
Ni
5.00 · 62.5%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.2401
eV/atom
Corrected total energy
-53.0161
eV
Raw total energy
-53.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.0415
Total magnetisation
4.1429
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

NpNi5Ge3 Np2Ni3Ge Ni3Ge

Computed at

2023-09-02 09:31:11

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: agm005957765).

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 agm005957765
data_agm005957765
_cell_length_a     3.64643
_cell_length_b     6.02194
_cell_length_c     6.02194
_cell_angle_alpha  67.08085
_cell_angle_beta   72.37644
_cell_angle_gamma  72.37645
_cell_volume       113.47482
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.63739 0.55070 0.17451 1.00000
  Ni3 Ni 0.36261 0.44930 0.82549 1.00000
  Ni4 Ni 0.36261 0.82549 0.44930 1.00000
  Ni5 Ni 0.63739 0.17451 0.55070 1.00000
  Ge1 Ge 0.75137 0.74863 0.74863 1.00000
  Ge2 Ge 0.24863 0.25137 0.25137 1.00000
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