Navigation

HEAS Data Platform · Materials Science Database

NaCeBiO6

Alexandria ALEX

Alex-ID: agm005100844 · Space group: P312 (#149)

Basic Information

Formula
NaCeBiO6
Alex-ID
agm005100844
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
139.28
ų
Cell a
4.7957
Å
Cell b
5.7909
Å
Cell c
5.7909
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCeBiO6
Na
1.00 · 11.1%
Ce
1.00 · 11.1%
Bi
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3607
eV/atom
Formation energy
-1.8960
eV/atom
Corrected total energy
-57.9472
eV
Raw total energy
-53.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0828
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CeO2 Bi4O7 NaBiO3 NaO4

Computed at

2022-08-09 16:20:40.044188

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: agm005100844).

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 agm005100844
data_agm005100844
_cell_length_a     4.79574
_cell_length_b     5.79090
_cell_length_c     5.79090
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.27635
_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
  Na1 Na 0.50000 0.66667 0.33333 1.00000
  Ce1 Ce 0.00000 0.33333 0.66667 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73965 0.67593 0.70530 1.00000
  O2 O 0.73965 0.29470 0.97062 1.00000
  O3 O 0.73965 0.02938 0.32407 1.00000
  O4 O 0.26035 0.29470 0.32407 1.00000
  O5 O 0.26035 0.67593 0.97062 1.00000
  O6 O 0.26035 0.02938 0.70530 1.00000
Get direct link