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Ba7Bi(SbO)2

Alexandria ALEX

Alex-ID: agm004590899 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba7Bi(SbO)2
Alex-ID
agm004590899
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
431.05
ų
Cell a
5.4154
Å
Cell b
5.4154
Å
Cell c
15.1876
Å
α angle
79.75
°
β angle
79.75
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Bi(SbO)2
Ba
7.00 · 58.3%
Bi
1.00 · 8.3%
Sb
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.5936
eV/atom
Corrected total energy
-54.6245
eV
Raw total energy
-53.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

BaO Ba4Sb2O Ba4BiSbO Ba

Computed at

2022-06-27 11:25:00.767492

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: agm004590899).

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 agm004590899
data_agm004590899
_cell_length_a     5.41539
_cell_length_b     5.41539
_cell_length_c     15.18758
_cell_angle_alpha  79.74676
_cell_angle_beta   79.74676
_cell_angle_gamma  90.01207
_cell_volume       431.05119
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.29750 0.29750 0.40516 1.00000
  Ba3 Ba 0.70250 0.70250 0.59484 1.00000
  Ba4 Ba 0.90227 0.40226 0.19512 1.00000
  Ba5 Ba 0.40226 0.90227 0.19512 1.00000
  Ba6 Ba 0.59774 0.09773 0.80488 1.00000
  Ba7 Ba 0.09773 0.59774 0.80488 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.82122 0.82122 0.35735 1.00000
  Sb2 Sb 0.17878 0.17878 0.64265 1.00000
  O1 O 0.59400 0.59400 0.81224 1.00000
  O2 O 0.40600 0.40600 0.18776 1.00000
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