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NpCd(BiO3)2

Alexandria ALEX

Alex-ID: agm004948879 · Space group: R3 (#146)

Basic Information

Formula
NpCd(BiO3)2
Alex-ID
agm004948879
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
160.74
ų
Cell a
6.0270
Å
Cell b
6.0271
Å
Cell c
6.1821
Å
α angle
60.82
°
β angle
60.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCd(BiO3)2
Np
1.00 · 10.0%
Cd
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-2.0833
eV/atom
Corrected total energy
-72.2081
eV
Raw total energy
-67.9943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
10.1809
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Np(BiO2)6 CdO NpO2 Cd

Computed at

2022-07-29 11:48:53.268094

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: agm004948879).

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 agm004948879
data_agm004948879
_cell_length_a     6.02699
_cell_length_b     6.02710
_cell_length_c     6.18209
_cell_angle_alpha  60.82485
_cell_angle_beta   60.82636
_cell_angle_gamma  59.99506
_cell_volume       160.73903
_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 0.31381 0.31379 0.05858 1.00000
  Cd1 Cd 0.80410 0.80414 0.58759 1.00000
  Bi1 Bi 0.52621 0.52629 0.42123 1.00000
  Bi2 Bi 0.02056 0.02054 0.93833 1.00000
  O1 O 0.61273 0.19373 0.24410 1.00000
  O2 O 0.19374 0.94943 0.24411 1.00000
  O3 O 0.94947 0.61277 0.24406 1.00000
  O4 O 0.43636 0.67626 0.75905 1.00000
  O5 O 0.67628 0.12827 0.75912 1.00000
  O6 O 0.12834 0.43638 0.75904 1.00000
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