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Np5Ge3

Alexandria ALEX

Alex-ID: agm005253234 · Space group: I4/mcm (#140)

Basic Information

Formula
Np5Ge3
Alex-ID
agm005253234
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
346.75
ų
Cell a
8.5311
Å
Cell b
8.5311
Å
Cell c
8.5311
Å
α angle
95.47
°
β angle
95.47
°
γ angle
144.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Ge3
Np
10.00 · 62.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-0.0463
eV/atom
Corrected total energy
-157.8530
eV
Raw total energy
-157.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
48.9730
Total magnetisation
25.7886
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

NpGe3 Np2Ge

Computed at

2023-05-07 04:39:17.881938

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: agm005253234).

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 agm005253234
data_agm005253234
_cell_length_a     8.53114
_cell_length_b     8.53114
_cell_length_c     8.53114
_cell_angle_alpha  95.46564
_cell_angle_beta   95.46564
_cell_angle_gamma  144.04733
_cell_volume       346.74523
_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 0.25000 0.75000 0.50000 1.00000
  Np2 Np 0.75000 0.25000 0.50000 1.00000
  Np3 Np 0.07697 0.77167 0.84864 1.00000
  Np4 Np 0.77167 0.92303 0.69470 1.00000
  Np5 Np 0.22833 0.07697 0.30530 1.00000
  Np6 Np 0.92303 0.22833 0.15136 1.00000
  Np7 Np 0.27167 0.57697 0.84864 1.00000
  Np8 Np 0.72833 0.42303 0.15136 1.00000
  Np9 Np 0.42303 0.27167 0.69470 1.00000
  Np10 Np 0.57697 0.72833 0.30530 1.00000
  Ge1 Ge 0.25000 0.25000 0.00000 1.00000
  Ge2 Ge 0.75000 0.75000 0.00000 1.00000
  Ge3 Ge 0.16617 0.33383 0.50000 1.00000
  Ge4 Ge 0.33383 0.83383 0.16766 1.00000
  Ge5 Ge 0.66617 0.16617 0.83234 1.00000
  Ge6 Ge 0.83383 0.66617 0.50000 1.00000
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