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NaCo4BiO12

Alexandria ALEX

Alex-ID: agm005283913 · Space group: Amm2 (#38)

Basic Information

Formula
NaCo4BiO12
Alex-ID
agm005283913
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
199.22
ų
Cell a
5.2686
Å
Cell b
5.2686
Å
Cell c
7.2127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCo4BiO12
Na
1.00 · 5.6%
Co
4.00 · 22.2%
Bi
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3555
eV/atom
Formation energy
-0.9206
eV/atom
Corrected total energy
-109.7646
eV
Raw total energy
-93.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.4618
Total magnetisation
11.1615
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

Bi4O7 CoO8 NaO4 Co3O4

Computed at

2023-05-07 16:34:00.239789

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: agm005283913).

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 agm005283913
data_agm005283913
_cell_length_a     5.26855
_cell_length_b     5.26855
_cell_length_c     7.21265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.70027
_cell_volume       199.21627
_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 0.99140 0.00860 0.50000 1.00000
  Co1 Co 0.01075 0.49872 0.74416 1.00000
  Co2 Co 0.01075 0.49872 0.25584 1.00000
  Co3 Co 0.50128 0.98925 0.25584 1.00000
  Co4 Co 0.50128 0.98925 0.74416 1.00000
  Bi1 Bi 0.50918 0.49082 0.00000 1.00000
  O1 O 0.28732 0.29201 0.77071 1.00000
  O2 O 0.70799 0.71268 0.77071 1.00000
  O3 O 0.70799 0.71268 0.22929 1.00000
  O4 O 0.28732 0.29201 0.22929 1.00000
  O5 O 0.76018 0.23982 0.82710 1.00000
  O6 O 0.22022 0.77978 0.68244 1.00000
  O7 O 0.22022 0.77978 0.31756 1.00000
  O8 O 0.76018 0.23982 0.17290 1.00000
  O9 O 0.08415 0.57353 0.00000 1.00000
  O10 O 0.94405 0.42553 0.50000 1.00000
  O11 O 0.42647 0.91585 0.00000 1.00000
  O12 O 0.57447 0.05595 0.50000 1.00000
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