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Np2GeRu2

Alexandria ALEX

Alex-ID: agm032147556 · Space group: Immm (#71)

Basic Information

Formula
Np2GeRu2
Alex-ID
agm032147556
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.38
ų
Cell a
5.1319
Å
Cell b
5.1319
Å
Cell c
5.1319
Å
α angle
128.00
°
β angle
111.70
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2GeRu2
Np
2.00 · 40.0%
Ge
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.1835
eV/atom
Corrected total energy
-49.9681
eV
Raw total energy
-49.9681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.3161
Total magnetisation
5.1163
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

Np2GeRu3 Np2Ru Np4Ge6Ru7

Computed at

2025-04-15 17:57:57

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: agm032147556).

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 agm032147556
data_agm032147556
_cell_length_a     5.13188
_cell_length_b     5.13188
_cell_length_c     5.13188
_cell_angle_alpha  127.99666
_cell_angle_beta   111.70237
_cell_angle_gamma  90.83650
_cell_volume       93.38497
_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 0.18553 0.68553 0.50000 1.00000
  Np2 Np 0.81447 0.31447 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.25429 1.00000 0.25429 1.00000
  Ru2 Ru 0.74571 0.00000 0.74571 1.00000
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