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Np8SiH6

Alexandria ALEX

Alex-ID: agm073016743 · Space group: P-1 (#2)

Basic Information

Formula
Np8SiH6
Alex-ID
agm073016743
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.08
ų
Cell a
4.4346
Å
Cell b
6.6198
Å
Cell c
8.5239
Å
α angle
122.15
°
β angle
110.51
°
γ angle
88.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8SiH6
Np
8.00 · 53.3%
Si
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
-0.0515
eV/atom
Corrected total energy
-129.1601
eV
Raw total energy
-129.1601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
23.7381
Total magnetisation
1.6622
μB

Additional Information

Prototype ID

AB6C8_167_spg2

Decomposition

Np2Si Np NpH3

Computed at

2024-10-06 16:21:41.069960

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: agm073016743).

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 agm073016743
data_agm073016743
_cell_length_a     4.43465
_cell_length_b     6.61976
_cell_length_c     8.52390
_cell_angle_alpha  122.14634
_cell_angle_beta   110.50553
_cell_angle_gamma  88.79201
_cell_volume       194.08467
_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 0.79795 0.75310 0.66060 1.00000
  Np2 Np 0.20205 0.24690 0.33940 1.00000
  Np3 Np 0.54191 0.46651 0.85680 1.00000
  Np4 Np 0.23873 0.82639 0.56191 1.00000
  Np5 Np 0.93720 0.21006 0.90553 1.00000
  Np6 Np 0.45809 0.53349 0.14320 1.00000
  Np7 Np 0.76127 0.17361 0.43809 1.00000
  Np8 Np 0.06280 0.78994 0.09447 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  H1 H 0.95871 0.51067 0.76632 1.00000
  H2 H 0.41360 0.15295 0.55392 1.00000
  H3 H 0.87730 0.81836 0.30720 1.00000
  H4 H 0.04129 0.48933 0.23368 1.00000
  H5 H 0.58640 0.84705 0.44608 1.00000
  H6 H 0.12270 0.18164 0.69280 1.00000
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