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Np6Bi8Os

Alexandria ALEX

Alex-ID: agm072079933 · Space group: P-1 (#2)

Basic Information

Formula
Np6Bi8Os
Alex-ID
agm072079933
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.98
ų
Cell a
6.5610
Å
Cell b
8.2952
Å
Cell c
9.1278
Å
α angle
87.57
°
β angle
75.91
°
γ angle
57.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Bi8Os
Np
6.00 · 40.0%
Bi
8.00 · 53.3%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
0.1657
eV/atom
Corrected total energy
-117.4370
eV
Raw total energy
-117.4370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.8227
Total magnetisation
1.4724
μB

Additional Information

Prototype ID

AB6C8_751_spg2

Decomposition

Np2Bi Bi Os

Computed at

2024-10-07 06:48:57.592152

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: agm072079933).

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 agm072079933
data_agm072079933
_cell_length_a     6.56104
_cell_length_b     8.29518
_cell_length_c     9.12780
_cell_angle_alpha  87.57176
_cell_angle_beta   75.90912
_cell_angle_gamma  57.70837
_cell_volume       404.97631
_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 0.13008 0.84586 0.67686 1.00000
  Np2 Np 0.82073 0.07559 0.89652 1.00000
  Np3 Np 0.88767 0.83726 0.07374 1.00000
  Np4 Np 0.86992 0.15414 0.32314 1.00000
  Np5 Np 0.17927 0.92441 0.10348 1.00000
  Np6 Np 0.11233 0.16274 0.92626 1.00000
  Bi1 Bi 0.66914 0.76245 0.81009 1.00000
  Bi2 Bi 0.33086 0.23755 0.18991 1.00000
  Bi3 Bi 0.47516 0.86267 0.38054 1.00000
  Bi4 Bi 0.36541 0.47930 0.85626 1.00000
  Bi5 Bi 0.92350 0.32824 0.61633 1.00000
  Bi6 Bi 0.52484 0.13733 0.61946 1.00000
  Bi7 Bi 0.63459 0.52070 0.14374 1.00000
  Bi8 Bi 0.07650 0.67176 0.38367 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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