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Ba2Ag4Bi5

Alexandria ALEX

Alex-ID: agm003364751 · Space group: Immm (#71)

Basic Information

Formula
Ba2Ag4Bi5
Alex-ID
agm003364751
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.62
ų
Cell a
7.0251
Å
Cell b
7.8269
Å
Cell c
7.8242
Å
α angle
81.77
°
β angle
63.32
°
γ angle
63.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag4Bi5
Ba
2.00 · 18.2%
Ag
4.00 · 36.4%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2687
eV/atom
Corrected total energy
-37.6113
eV
Raw total energy
-37.6113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_150_spg71

Decomposition

Ba(AgBi)2 Bi

Computed at

2022-02-04 21:26:06.719243

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: agm003364751).

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 agm003364751
data_agm003364751
_cell_length_a     7.02506
_cell_length_b     7.82691
_cell_length_c     7.82415
_cell_angle_alpha  81.77001
_cell_angle_beta   63.32467
_cell_angle_gamma  63.33483
_cell_volume       342.61548
_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 0.26592 0.73429 0.73388 1.00000
  Ba2 Ba 0.73408 0.26571 0.26612 1.00000
  Ag1 Ag 0.26431 0.08873 0.38266 1.00000
  Ag2 Ag 0.73569 0.91127 0.61734 1.00000
  Ag3 Ag 0.73616 0.61601 0.91167 1.00000
  Ag4 Ag 0.26384 0.38399 0.08833 1.00000
  Bi1 Bi 0.24940 0.22238 0.77777 1.00000
  Bi2 Bi 0.75060 0.77762 0.22223 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Bi4 Bi 0.75044 0.22238 0.77777 1.00000
  Bi5 Bi 0.24956 0.77762 0.22223 1.00000
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