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Np4Bi2H9

Alexandria ALEX

Alex-ID: agm005646300 · Space group: P-3m1 (#164)

Basic Information

Formula
Np4Bi2H9
Alex-ID
agm005646300
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
193.98
ų
Cell a
3.7124
Å
Cell b
3.7124
Å
Cell c
16.2529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Bi2H9
Np
4.00 · 26.7%
Bi
2.00 · 13.3%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-92.5116
eV
Raw total energy
-92.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
19.8575
Total magnetisation
15.4508
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Np2Bi Bi NpH3

Computed at

2023-06-15 10:23:05.851725

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: agm005646300).

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 agm005646300
data_agm005646300
_cell_length_a     3.71238
_cell_length_b     3.71238
_cell_length_c     16.25295
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       193.98441
_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 0.33333 0.66667 0.40880 1.00000
  Np2 Np 0.66667 0.33333 0.59120 1.00000
  Np3 Np 0.66667 0.33333 0.90303 1.00000
  Np4 Np 0.33333 0.66667 0.09697 1.00000
  Bi1 Bi 0.33333 0.66667 0.75078 1.00000
  Bi2 Bi 0.66667 0.33333 0.24922 1.00000
  H1 H 1.00000 1.00000 0.37181 1.00000
  H2 H 1.00000 0.00000 0.62819 1.00000
  H3 H 0.00000 0.00000 0.90702 1.00000
  H4 H 1.00000 1.00000 0.09298 1.00000
  H5 H 0.33333 0.66667 0.54850 1.00000
  H6 H 0.66667 0.33333 0.45150 1.00000
  H7 H 0.66667 0.33333 0.04288 1.00000
  H8 H 0.33333 0.66667 0.95712 1.00000
  H9 H 0.00000 1.00000 0.50000 1.00000
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