Navigation

HEAS Data Platform · Materials Science Database

NpNi11Ge

Alexandria ALEX

Alex-ID: agm005693140 · Space group: C2/m (#12)

Basic Information

Formula
NpNi11Ge
Alex-ID
agm005693140
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.34
ų
Cell a
4.7184
Å
Cell b
6.2328
Å
Cell c
6.2496
Å
α angle
82.38
°
β angle
67.82
°
γ angle
69.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi11Ge
Np
1.00 · 7.7%
Ni
11.00 · 84.6%
Ge
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-82.6107
eV
Raw total energy
-82.6107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
25.8032
Total magnetisation
-0.4170
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

NpNi5 Ni3Ge Ni

Computed at

2023-06-29 15:57:18.425675

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: agm005693140).

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 agm005693140
data_agm005693140
_cell_length_a     4.71843
_cell_length_b     6.23275
_cell_length_c     6.24958
_cell_angle_alpha  82.37610
_cell_angle_beta   67.82110
_cell_angle_gamma  69.42439
_cell_volume       159.33711
_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 0.28513 0.21778 0.21946 1.00000
  Ni2 Ni 0.71487 0.78222 0.78054 1.00000
  Ni3 Ni 0.49541 0.78222 0.21946 1.00000
  Ni4 Ni 0.50459 0.21778 0.78054 1.00000
  Ni5 Ni 0.33799 0.65056 0.64425 1.00000
  Ni6 Ni 0.66201 0.34944 0.35575 1.00000
  Ni7 Ni 0.01775 0.34944 0.64425 1.00000
  Ni8 Ni 0.98225 0.65056 0.35575 1.00000
  Ni9 Ni 0.00000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ni11 Ni 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
Get direct link