Navigation

HEAS Data Platform · Materials Science Database

Ag12BiO7

Alexandria ALEX

Alex-ID: agm005802909 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ag12BiO7
Alex-ID
agm005802909
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
325.48
ų
Cell a
7.2807
Å
Cell b
7.2807
Å
Cell c
7.2807
Å
α angle
106.53
°
β angle
106.53
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag12BiO7
Ag
12.00 · 60.0%
Bi
1.00 · 5.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-80.5148
eV
Raw total energy
-75.5987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_72_spg148

Decomposition

Ag2O Ag5BiO4 Ag

Computed at

2023-07-16 04:18:43.485322

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: agm005802909).

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 agm005802909
data_agm005802909
_cell_length_a     7.28070
_cell_length_b     7.28070
_cell_length_c     7.28070
_cell_angle_alpha  106.52665
_cell_angle_beta   106.52664
_cell_angle_gamma  106.52665
_cell_volume       325.47549
_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
  Ag1 Ag 0.93117 0.36650 0.76974 1.00000
  Ag2 Ag 0.63350 0.23026 0.06883 1.00000
  Ag3 Ag 0.51960 0.17132 0.41551 1.00000
  Ag4 Ag 0.82868 0.58449 0.48040 1.00000
  Ag5 Ag 0.23026 0.06883 0.63350 1.00000
  Ag6 Ag 0.58449 0.48040 0.82868 1.00000
  Ag7 Ag 0.41551 0.51960 0.17132 1.00000
  Ag8 Ag 0.76974 0.93117 0.36650 1.00000
  Ag9 Ag 0.17132 0.41551 0.51960 1.00000
  Ag10 Ag 0.48040 0.82868 0.58449 1.00000
  Ag11 Ag 0.36650 0.76974 0.93117 1.00000
  Ag12 Ag 0.06883 0.63350 0.23026 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.03698 0.69704 0.83379 1.00000
  O2 O 0.30296 0.16621 0.96302 1.00000
  O3 O 0.16621 0.96302 0.30296 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.83379 0.03698 0.69704 1.00000
  O6 O 0.69704 0.83379 0.03698 1.00000
  O7 O 0.96302 0.30296 0.16621 1.00000
Get direct link