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Np5(UGe2)2

Alexandria ALEX

Alex-ID: agm005683592 · Space group: P2/m (#10)

Basic Information

Formula
Np5(UGe2)2
Alex-ID
agm005683592
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.93
ų
Cell a
2.7972
Å
Cell b
9.2883
Å
Cell c
8.7036
Å
α angle
87.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(UGe2)2
Np
5.00 · 45.5%
U
2.00 · 18.2%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2820
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-105.5757
eV
Raw total energy
-105.5757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
23.5401
Total magnetisation
10.5025
μB

Additional Information

Prototype ID

A2B4C5_806_spg10

Decomposition

UGe3 Np2Ge U2Ge

Computed at

2023-06-21 17:14:10.850498

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: agm005683592).

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 agm005683592
data_agm005683592
_cell_length_a     2.79720
_cell_length_b     9.28830
_cell_length_c     8.70360
_cell_angle_alpha  87.59427
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.93116
_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 0.00000 0.44575 0.27898 1.00000
  Np2 Np 0.00000 0.89062 0.19809 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Np4 Np 0.00000 0.10938 0.80191 1.00000
  Np5 Np 0.00000 0.55425 0.72102 1.00000
  U1 U 0.00000 0.91233 0.61428 1.00000
  U2 U 0.00000 0.08767 0.38572 1.00000
  Ge1 Ge 0.50000 0.31267 0.56757 1.00000
  Ge2 Ge 0.50000 0.79490 0.90642 1.00000
  Ge3 Ge 0.50000 0.68733 0.43243 1.00000
  Ge4 Ge 0.50000 0.20510 0.09358 1.00000
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