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Zr7Bi2

Alexandria ALEX

Alex-ID: agm007808066 · Space group: P-31m (#162)

Basic Information

Formula
Zr7Bi2
Alex-ID
agm007808066
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
216.23
ų
Cell a
5.7138
Å
Cell b
5.7138
Å
Cell c
7.6477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Bi2
Zr
7.00 · 77.8%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-68.5227
eV
Raw total energy
-68.5227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
11.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_133_spg162

Decomposition

Zr3Bi Zr

Computed at

2024-03-19 18:53:18

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: agm007808066).

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 agm007808066
data_agm007808066
_cell_length_a     5.71377
_cell_length_b     5.71377
_cell_length_c     7.64769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.22525
_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 0.66308 0.00000 0.33748 1.00000
  Zr3 Zr 0.00000 0.66308 0.33748 1.00000
  Zr4 Zr 0.33692 0.33692 0.33748 1.00000
  Zr5 Zr 0.00000 0.33692 0.66252 1.00000
  Zr6 Zr 0.33692 0.00000 0.66252 1.00000
  Zr7 Zr 0.66308 0.66308 0.66252 1.00000
  Bi1 Bi 0.33333 0.66667 0.00000 1.00000
  Bi2 Bi 0.66667 0.33333 0.00000 1.00000
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