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Zr5(CoBi)2

Alexandria ALEX

Alex-ID: agm005565071 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Zr5(CoBi)2
Alex-ID
agm005565071
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
395.94
ų
Cell a
7.2672
Å
Cell b
7.3815
Å
Cell c
8.2269
Å
α angle
90.00
°
β angle
63.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(CoBi)2
Zr
10.00 · 55.6%
Co
4.00 · 22.2%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.3222
eV/atom
Corrected total energy
-135.3003
eV
Raw total energy
-135.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.0567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_567_spg64

Decomposition

Zr4CoBi2 ZrCo

Computed at

2023-06-02 15:13:49.396223

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: agm005565071).

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 agm005565071
data_agm005565071
_cell_length_a     7.26721
_cell_length_b     7.38153
_cell_length_c     8.22694
_cell_angle_alpha  90.00000
_cell_angle_beta   63.78944
_cell_angle_gamma  90.00000
_cell_volume       395.94101
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.45336 0.16343 0.78203 1.00000
  Zr4 Zr 0.76461 0.83657 0.78203 1.00000
  Zr5 Zr 0.26461 0.66343 0.78203 1.00000
  Zr6 Zr 0.95336 0.33657 0.78203 1.00000
  Zr7 Zr 0.54664 0.83657 0.21797 1.00000
  Zr8 Zr 0.23539 0.16343 0.21797 1.00000
  Zr9 Zr 0.73539 0.33657 0.21797 1.00000
  Zr10 Zr 0.04664 0.66343 0.21797 1.00000
  Co1 Co 0.13271 0.37364 0.00000 1.00000
  Co2 Co 0.86729 0.62636 1.00000 1.00000
  Co3 Co 0.36729 0.87364 1.00000 1.00000
  Co4 Co 0.63271 0.12636 0.00000 1.00000
  Bi1 Bi 0.21107 0.00000 0.57786 1.00000
  Bi2 Bi 0.71107 0.50000 0.57786 1.00000
  Bi3 Bi 0.78893 0.00000 0.42214 1.00000
  Bi4 Bi 0.28893 0.50000 0.42214 1.00000
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