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Np4Ge3H2

Alexandria ALEX

Alex-ID: agm006350409 · Space group: C2/c (#15)

Basic Information

Formula
Np4Ge3H2
Alex-ID
agm006350409
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.87
ų
Cell a
7.4533
Å
Cell b
7.4533
Å
Cell c
6.1595
Å
α angle
79.17
°
β angle
79.17
°
γ angle
83.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Ge3H2
Np
8.00 · 44.4%
Ge
6.00 · 33.3%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-0.0739
eV/atom
Corrected total energy
-145.5188
eV
Raw total energy
-145.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
42.0513
Total magnetisation
0.4531
μB

Additional Information

Prototype ID

A2B3C4_161_spg15

Decomposition

NpGeH Np2Ge

Computed at

2024-06-24 12:00:37.965033

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: agm006350409).

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 agm006350409
data_agm006350409
_cell_length_a     7.45328
_cell_length_b     7.45328
_cell_length_c     6.15952
_cell_angle_alpha  79.17159
_cell_angle_beta   79.17159
_cell_angle_gamma  83.21691
_cell_volume       328.87454
_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 0.96527 0.29886 0.39590 1.00000
  Np2 Np 0.70114 0.03473 0.10410 1.00000
  Np3 Np 0.03473 0.70114 0.60410 1.00000
  Np4 Np 0.29886 0.96527 0.89590 1.00000
  Np5 Np 0.25054 0.39642 0.15419 1.00000
  Np6 Np 0.60358 0.74946 0.34581 1.00000
  Np7 Np 0.74946 0.60358 0.84581 1.00000
  Np8 Np 0.39642 0.25054 0.65419 1.00000
  Ge1 Ge 0.01037 0.27594 0.88881 1.00000
  Ge2 Ge 0.72406 0.98963 0.61119 1.00000
  Ge3 Ge 0.98963 0.72406 0.11119 1.00000
  Ge4 Ge 0.27594 0.01037 0.38881 1.00000
  Ge5 Ge 0.61650 0.38350 0.25000 1.00000
  Ge6 Ge 0.38350 0.61650 0.75000 1.00000
  H1 H 0.17344 0.43819 0.49600 1.00000
  H2 H 0.56181 0.82656 0.00400 1.00000
  H3 H 0.82656 0.56181 0.50400 1.00000
  H4 H 0.43819 0.17344 0.99600 1.00000
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