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Np2NiGe3

Alexandria ALEX

Alex-ID: agm012211045 · Space group: P-1 (#2)

Basic Information

Formula
Np2NiGe3
Alex-ID
agm012211045
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.31
ų
Cell a
5.2737
Å
Cell b
5.7703
Å
Cell c
7.8669
Å
α angle
85.11
°
β angle
79.63
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2NiGe3
Np
4.00 · 33.3%
Ni
2.00 · 16.7%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.1329
eV/atom
Corrected total energy
-92.6292
eV
Raw total energy
-92.6292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
21.5937
Total magnetisation
14.8028
μB

Additional Information

Prototype ID

AB2C3_418_spg12

Decomposition

Np2Ge Np(NiGe)2 NpGe3

Computed at

2024-07-19 02:44:51.759798

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: agm012211045).

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 agm012211045
data_agm012211045
_cell_length_a     5.27365
_cell_length_b     5.77032
_cell_length_c     7.86692
_cell_angle_alpha  85.10727
_cell_angle_beta   79.63309
_cell_angle_gamma  102.15880
_cell_volume       228.30810
_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 0.78842 0.89502 0.42949 1.00000
  Np2 Np 0.23080 0.45246 0.80177 1.00000
  Np3 Np 0.76920 0.54754 0.19823 1.00000
  Np4 Np 0.21158 0.10498 0.57051 1.00000
  Ni1 Ni 0.38503 0.97171 0.22967 1.00000
  Ni2 Ni 0.61497 0.02829 0.77033 1.00000
  Ge1 Ge 0.78798 0.68819 0.81054 1.00000
  Ge2 Ge 0.21202 0.31181 0.18946 1.00000
  Ge3 Ge 0.20782 0.90701 0.96268 1.00000
  Ge4 Ge 0.23937 0.62387 0.42468 1.00000
  Ge5 Ge 0.76063 0.37613 0.57532 1.00000
  Ge6 Ge 0.79218 0.09299 0.03732 1.00000
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