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Np7(BiH)2

Alexandria ALEX

Alex-ID: agm006334550 · Space group: C2/m (#12)

Basic Information

Formula
Np7(BiH)2
Alex-ID
agm006334550
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.35
ų
Cell a
8.3854
Å
Cell b
8.3854
Å
Cell c
3.4897
Å
α angle
99.06
°
β angle
99.06
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np7(BiH)2
Np
7.00 · 63.6%
Bi
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-104.9787
eV
Raw total energy
-104.9787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
21.5395
Total magnetisation
3.0621
μB

Additional Information

Prototype ID

A2B2C7_374_spg12

Decomposition

Np2Bi Np NpH3

Computed at

2024-02-23 22:18:28

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: agm006334550).

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 agm006334550
data_agm006334550
_cell_length_a     8.38538
_cell_length_b     8.38538
_cell_length_c     3.48970
_cell_angle_alpha  99.05678
_cell_angle_beta   99.05678
_cell_angle_gamma  68.64917
_cell_volume       224.34644
_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 0.96426 0.60803 0.27538 1.00000
  Np2 Np 0.39197 0.03574 0.72462 1.00000
  Np3 Np 0.03574 0.39197 0.72462 1.00000
  Np4 Np 0.60803 0.96426 0.27538 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Np6 Np 0.66041 0.66041 0.09939 1.00000
  Np7 Np 0.33959 0.33959 0.90061 1.00000
  Bi1 Bi 0.69278 0.30722 0.50000 1.00000
  Bi2 Bi 0.30722 0.69278 0.50000 1.00000
  H1 H 0.89290 0.89290 0.41970 1.00000
  H2 H 0.10710 0.10710 0.58030 1.00000
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