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Zr5Bi2

Alexandria ALEX

Alex-ID: agm005531723 · Space group: C2/c (#15)

Basic Information

Formula
Zr5Bi2
Alex-ID
agm005531723
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.24
ų
Cell a
5.6924
Å
Cell b
7.3237
Å
Cell c
8.4660
Å
α angle
88.30
°
β angle
109.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Bi2
Zr
10.00 · 71.4%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.2158
eV/atom
Corrected total energy
-104.0267
eV
Raw total energy
-104.0267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.4380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_159_spg15

Decomposition

Zr3Bi Zr2Bi

Computed at

2023-05-29 18:12:34.086960

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: agm005531723).

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 agm005531723
data_agm005531723
_cell_length_a     5.69238
_cell_length_b     7.32372
_cell_length_c     8.46603
_cell_angle_alpha  88.30254
_cell_angle_beta   109.64489
_cell_angle_gamma  90.00000
_cell_volume       332.23621
_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
  Zr1 Zr 0.05493 0.60704 0.85573 1.00000
  Zr2 Zr 0.19920 0.89296 0.14427 1.00000
  Zr3 Zr 0.91806 0.32189 0.57533 1.00000
  Zr4 Zr 0.34273 0.17811 0.42467 1.00000
  Zr5 Zr 0.08194 0.67811 0.42467 1.00000
  Zr6 Zr 0.65727 0.82189 0.57533 1.00000
  Zr7 Zr 0.80080 0.10704 0.85573 1.00000
  Zr8 Zr 0.94507 0.39296 0.14427 1.00000
  Zr9 Zr 0.65010 0.75000 0.00000 1.00000
  Zr10 Zr 0.34990 0.25000 1.00000 1.00000
  Bi1 Bi 0.50797 0.53859 0.27974 1.00000
  Bi2 Bi 0.22822 0.96141 0.72026 1.00000
  Bi3 Bi 0.49203 0.46141 0.72026 1.00000
  Bi4 Bi 0.77178 0.03859 0.27974 1.00000
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