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NpNi2Ge

Alexandria ALEX

Alex-ID: agm005774154 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NpNi2Ge
Alex-ID
agm005774154
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
127.50
ų
Cell a
4.9657
Å
Cell b
4.1722
Å
Cell c
6.2213
Å
α angle
90.00
°
β angle
98.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi2Ge
Np
2.00 · 25.0%
Ni
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.1987
eV/atom
Corrected total energy
-59.8413
eV
Raw total energy
-59.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.0193
Total magnetisation
6.8328
μB

Additional Information

Prototype ID

ABC2_9207_spg11

Decomposition

NpNi5Ge3 Np2Ni3Ge Np(NiGe)2

Computed at

2023-07-14 16:55:54.785325

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: agm005774154).

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 agm005774154
data_agm005774154
_cell_length_a     4.96569
_cell_length_b     4.17220
_cell_length_c     6.22131
_cell_angle_alpha  90.00000
_cell_angle_beta   98.42963
_cell_angle_gamma  90.00000
_cell_volume       127.49979
_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 0.84281 0.25000 0.77751 1.00000
  Np2 Np 0.15719 0.75000 0.22249 1.00000
  Ni1 Ni 0.34701 0.25000 0.52025 1.00000
  Ni2 Ni 0.65299 0.75000 0.47975 1.00000
  Ni3 Ni 0.36573 0.25000 0.94246 1.00000
  Ni4 Ni 0.63427 0.75000 0.05754 1.00000
  Ge1 Ge 0.28458 0.75000 0.72387 1.00000
  Ge2 Ge 0.71542 0.25000 0.27613 1.00000
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