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NpGeH6

Alexandria ALEX

Alex-ID: agm127763271 · Space group: P1 (#1)

Basic Information

Formula
NpGeH6
Alex-ID
agm127763271
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
63.40
ų
Cell a
3.9235
Å
Cell b
4.1339
Å
Cell c
3.9308
Å
α angle
88.73
°
β angle
92.32
°
γ angle
84.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGeH6
Np
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2782
eV/atom
Formation energy
0.0761
eV/atom
Corrected total energy
-36.3877
eV
Raw total energy
-36.3877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
6.2620
Total magnetisation
3.0004
μB

Additional Information

Prototype ID

ABC6_1155_spg2

Decomposition

GeH8 Ge NpH3

Computed at

2025-06-26 07:48:39

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: agm127763271).

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 agm127763271
data_agm127763271
_cell_length_a     3.92350
_cell_length_b     4.13388
_cell_length_c     3.93083
_cell_angle_alpha  88.72970
_cell_angle_beta   92.31894
_cell_angle_gamma  84.59666
_cell_volume       63.39836
_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 0.48246 0.51538 0.48835 1.00000
  Ge1 Ge 0.93462 0.94262 0.99602 1.00000
  H1 H 0.96465 0.72596 0.54353 1.00000
  H2 H 0.00036 0.28016 0.49164 1.00000
  H3 H 0.55778 0.02447 0.71819 1.00000
  H4 H 0.29077 0.41257 0.98247 1.00000
  H5 H 0.55730 0.02416 0.27994 1.00000
  H6 H 0.71206 0.57469 0.99987 1.00000
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