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Ba5Zr3Bi8

Alexandria ALEX

Alex-ID: agm009081464 · Space group: R-3m (#166)

Basic Information

Formula
Ba5Zr3Bi8
Alex-ID
agm009081464
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
602.39
ų
Cell a
9.6703
Å
Cell b
9.6703
Å
Cell c
9.6703
Å
α angle
57.48
°
β angle
57.48
°
γ angle
57.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Zr3Bi8
Ba
5.00 · 31.3%
Zr
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.5735
eV/atom
Corrected total energy
-75.4817
eV
Raw total energy
-75.4817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

ZrBi BaBi

Computed at

2024-04-24 21:17:16.657687

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: agm009081464).

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 agm009081464
data_agm009081464
_cell_length_a     9.67027
_cell_length_b     9.67027
_cell_length_c     9.67027
_cell_angle_alpha  57.48086
_cell_angle_beta   57.48086
_cell_angle_gamma  57.48086
_cell_volume       602.38993
_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 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.79495 0.24901 0.24901 1.00000
  Bi2 Bi 0.24901 0.79495 0.24901 1.00000
  Bi3 Bi 0.24901 0.24901 0.79495 1.00000
  Bi4 Bi 0.76585 0.76585 0.76585 1.00000
  Bi5 Bi 0.20505 0.75099 0.75099 1.00000
  Bi6 Bi 0.75099 0.20505 0.75099 1.00000
  Bi7 Bi 0.75099 0.75099 0.20505 1.00000
  Bi8 Bi 0.23415 0.23415 0.23415 1.00000
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