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NpU2Ge

Alexandria ALEX

Alex-ID: agm005759637 · Space group: P2/c (#13)

Basic Information

Formula
NpU2Ge
Alex-ID
agm005759637
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
320.32
ų
Cell a
5.1980
Å
Cell b
6.3489
Å
Cell c
9.8328
Å
α angle
90.00
°
β angle
80.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU2Ge
Np
4.00 · 25.0%
U
8.00 · 50.0%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-161.0984
eV
Raw total energy
-161.0984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
40.8414
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2_8239_spg13

Decomposition

U2Ge Np

Computed at

2023-07-12 05:54:01.436364

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: agm005759637).

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 agm005759637
data_agm005759637
_cell_length_a     5.19799
_cell_length_b     6.34886
_cell_length_c     9.83281
_cell_angle_alpha  90.00000
_cell_angle_beta   80.80157
_cell_angle_gamma  90.00000
_cell_volume       320.32290
_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 0.44030 0.86699 0.37829 1.00000
  Np2 Np 0.55970 0.13301 0.62171 1.00000
  Np3 Np 0.05970 0.86699 0.12171 1.00000
  Np4 Np 0.94030 0.13301 0.87829 1.00000
  U1 U 0.03444 0.34791 0.08067 1.00000
  U2 U 0.96556 0.65209 0.91933 1.00000
  U3 U 0.46556 0.34791 0.41933 1.00000
  U4 U 0.53444 0.65209 0.58067 1.00000
  U5 U 0.51100 0.33427 0.86651 1.00000
  U6 U 0.48900 0.66573 0.13349 1.00000
  U7 U 0.98900 0.33426 0.63349 1.00000
  U8 U 0.01100 0.66574 0.36651 1.00000
  Ge1 Ge 0.03173 0.86115 0.63856 1.00000
  Ge2 Ge 0.96827 0.13885 0.36144 1.00000
  Ge3 Ge 0.46827 0.86115 0.86144 1.00000
  Ge4 Ge 0.53173 0.13885 0.13856 1.00000
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