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NpFeBiO6

Alexandria ALEX

Alex-ID: agm005083786 · Space group: P-31c (#163)

Basic Information

Formula
NpFeBiO6
Alex-ID
agm005083786
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
255.92
ų
Cell a
5.4264
Å
Cell b
5.4264
Å
Cell c
10.0358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFeBiO6
Np
2.00 · 11.1%
Fe
2.00 · 11.1%
Bi
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-2.4388
eV/atom
Corrected total energy
-153.9665
eV
Raw total energy
-140.0730
eV

Electronic Structure

Indirect band gap
0.5897
eV
Direct band gap
0.6211
eV
DOS at Fermi level
-0.0321
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Np(BiO3)2 Fe2O3 NpO3

Computed at

2022-08-09 10:26:16.187410

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: agm005083786).

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 agm005083786
data_agm005083786
_cell_length_a     5.42641
_cell_length_b     5.42641
_cell_length_c     10.03584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.92341
_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 0.66667 0.33333 0.25000 1.00000
  Np2 Np 0.33333 0.66667 0.75000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.64034 0.64377 0.13988 1.00000
  O2 O 0.00343 0.35966 0.13988 1.00000
  O3 O 0.35966 0.00343 0.63988 1.00000
  O4 O 0.99657 0.64034 0.86012 1.00000
  O5 O 0.35623 0.35966 0.36012 1.00000
  O6 O 0.00343 0.64377 0.36012 1.00000
  O7 O 0.64377 0.00343 0.86012 1.00000
  O8 O 0.64034 0.99657 0.36012 1.00000
  O9 O 0.99657 0.35623 0.63988 1.00000
  O10 O 0.35623 0.99657 0.13988 1.00000
  O11 O 0.64377 0.64034 0.63988 1.00000
  O12 O 0.35966 0.35623 0.86012 1.00000
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