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Np3(Ge2Ru)2

Alexandria ALEX

Alex-ID: agm005674920 · Space group: C2/m (#12)

Basic Information

Formula
Np3(Ge2Ru)2
Alex-ID
agm005674920
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.10
ų
Cell a
5.7618
Å
Cell b
5.7618
Å
Cell c
8.2460
Å
α angle
70.40
°
β angle
70.40
°
γ angle
43.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(Ge2Ru)2
Np
3.00 · 33.3%
Ge
4.00 · 44.4%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-78.0770
eV
Raw total energy
-78.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0673
Total magnetisation
10.8330
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

NpGe3 Np2Ge Np4Ge6Ru7

Computed at

2023-07-03 12:17:05.274919

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: agm005674920).

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 agm005674920
data_agm005674920
_cell_length_a     5.76179
_cell_length_b     5.76179
_cell_length_c     8.24604
_cell_angle_alpha  70.39826
_cell_angle_beta   70.39826
_cell_angle_gamma  43.94186
_cell_volume       177.09979
_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 0.63440 0.63440 0.32156 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.36560 0.36560 0.67844 1.00000
  Ge1 Ge 0.71168 0.71168 0.93305 1.00000
  Ge2 Ge 0.28832 0.28832 0.06695 1.00000
  Ge3 Ge 0.91981 0.91981 0.38713 1.00000
  Ge4 Ge 0.08019 0.08019 0.61287 1.00000
  Ru1 Ru 0.68945 0.68945 0.64012 1.00000
  Ru2 Ru 0.31055 0.31055 0.35988 1.00000
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