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CsNp(BiO3)2

Alexandria ALEX

Alex-ID: agm004976751 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsNp(BiO3)2
Alex-ID
agm004976751
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.55
ų
Cell a
6.7797
Å
Cell b
7.6974
Å
Cell c
7.6974
Å
α angle
95.06
°
β angle
93.44
°
γ angle
93.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNp(BiO3)2
Cs
2.00 · 10.0%
Np
2.00 · 10.0%
Bi
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-2.2573
eV/atom
Corrected total energy
-147.7621
eV
Raw total energy
-139.3346
eV

Electronic Structure

Indirect band gap
0.0002
eV
Direct band gap
0.0593
eV
DOS at Fermi level
10.8578
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_941_spg15

Decomposition

Cs2NpO4 Np(BiO2)6 CsNp2O6 Bi

Computed at

2022-07-29 18:09:13.247599

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: agm004976751).

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 agm004976751
data_agm004976751
_cell_length_a     6.77974
_cell_length_b     7.69743
_cell_length_c     7.69743
_cell_angle_alpha  95.06424
_cell_angle_beta   93.44293
_cell_angle_gamma  93.44293
_cell_volume       398.54861
_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
  Cs1 Cs 0.25000 0.92011 0.07989 1.00000
  Cs2 Cs 0.75000 0.07989 0.92011 1.00000
  Np1 Np 0.25000 0.29606 0.70394 1.00000
  Np2 Np 0.75000 0.70394 0.29606 1.00000
  Bi1 Bi 0.32510 0.77642 0.56082 1.00000
  Bi2 Bi 0.17490 0.43918 0.22358 1.00000
  Bi3 Bi 0.67490 0.22358 0.43918 1.00000
  Bi4 Bi 0.82510 0.56082 0.77642 1.00000
  O1 O 0.32594 0.02138 0.71329 1.00000
  O2 O 0.17406 0.28671 0.97862 1.00000
  O3 O 0.67406 0.97862 0.28671 1.00000
  O4 O 0.82594 0.71329 0.02138 1.00000
  O5 O 0.46533 0.62883 0.23466 1.00000
  O6 O 0.03467 0.76534 0.37117 1.00000
  O7 O 0.53467 0.37117 0.76534 1.00000
  O8 O 0.96533 0.23466 0.62883 1.00000
  O9 O 0.17836 0.59023 0.71681 1.00000
  O10 O 0.32164 0.28319 0.40977 1.00000
  O11 O 0.82164 0.40977 0.28319 1.00000
  O12 O 0.67836 0.71681 0.59023 1.00000
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