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NbCd2BiO6

Alexandria ALEX

Alex-ID: agm017405366 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NbCd2BiO6
Alex-ID
agm017405366
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
277.53
ų
Cell a
5.7123
Å
Cell b
5.8265
Å
Cell c
10.1473
Å
α angle
90.00
°
β angle
124.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCd2BiO6
Nb
2.00 · 10.0%
Cd
4.00 · 20.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-2.0123
eV/atom
Corrected total energy
-131.3401
eV
Raw total energy
-122.9127
eV

Electronic Structure

Indirect band gap
1.7652
eV
Direct band gap
1.7652
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2226_spg4

Decomposition

Nb2Bi4O11 Nb2Cd2O7 CdO

Computed at

2024-12-09 03:46:18.246335

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: agm017405366).

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 agm017405366
data_agm017405366
_cell_length_a     5.71227
_cell_length_b     5.82654
_cell_length_c     10.14732
_cell_angle_alpha  90.00000
_cell_angle_beta   124.73949
_cell_angle_gamma  90.00000
_cell_volume       277.53060
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.24612 0.53957 0.74544 1.00000
  Cd2 Cd 0.24612 0.96043 0.24544 1.00000
  Cd3 Cd 0.75388 0.46043 0.25456 1.00000
  Cd4 Cd 0.75388 0.03957 0.75456 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.14542 0.83987 0.94696 1.00000
  O2 O 0.14542 0.66013 0.44696 1.00000
  O3 O 0.85458 0.16013 0.05304 1.00000
  O4 O 0.85458 0.33987 0.55304 1.00000
  O5 O 0.72587 0.79638 0.57408 1.00000
  O6 O 0.72587 0.70362 0.07408 1.00000
  O7 O 0.27413 0.20362 0.42592 1.00000
  O8 O 0.27413 0.29638 0.92592 1.00000
  O9 O 0.38569 0.92142 0.77080 1.00000
  O10 O 0.38569 0.57858 0.27080 1.00000
  O11 O 0.61431 0.07858 0.22920 1.00000
  O12 O 0.61431 0.42142 0.72920 1.00000
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