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Np4BiO10

Alexandria ALEX

Alex-ID: agm022534477 · Space group: R-3m (#166)

Basic Information

Formula
Np4BiO10
Alex-ID
agm022534477
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.12
ų
Cell a
15.9952
Å
Cell b
15.9952
Å
Cell c
15.9952
Å
α angle
13.71
°
β angle
13.71
°
γ angle
13.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4BiO10
Np
4.00 · 26.7%
Bi
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-3.2076
eV/atom
Corrected total energy
-153.3405
eV
Raw total energy
-146.3176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
32.6164
Total magnetisation
-0.8030
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Np2O5 Np(BiO2)6 NpO2

Computed at

2024-12-12 18:28:19

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: agm022534477).

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 agm022534477
data_agm022534477
_cell_length_a     15.99524
_cell_length_b     15.99524
_cell_length_c     15.99524
_cell_angle_alpha  13.71297
_cell_angle_beta   13.71297
_cell_angle_gamma  13.71297
_cell_volume       200.11536
_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 0.59895 0.59895 0.59895 1.00000
  Np2 Np 0.19925 0.19925 0.19925 1.00000
  Np3 Np 0.80075 0.80075 0.80075 1.00000
  Np4 Np 0.40105 0.40105 0.40105 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05470 0.05470 0.05470 1.00000
  O2 O 0.84958 0.84958 0.84958 1.00000
  O3 O 0.45128 0.45128 0.45128 1.00000
  O4 O 0.64541 0.64541 0.64541 1.00000
  O5 O 0.24840 0.24840 0.24840 1.00000
  O6 O 0.35459 0.35459 0.35459 1.00000
  O7 O 0.15042 0.15042 0.15042 1.00000
  O8 O 0.75160 0.75160 0.75160 1.00000
  O9 O 0.94530 0.94530 0.94530 1.00000
  O10 O 0.54872 0.54872 0.54872 1.00000
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