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Zr2Bi7

Alexandria ALEX

Alex-ID: agm007808056 · Space group: Fmmm (#69)

Basic Information

Formula
Zr2Bi7
Alex-ID
agm007808056
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
272.53
ų
Cell a
11.3879
Å
Cell b
8.1650
Å
Cell c
8.4772
Å
α angle
86.34
°
β angle
45.69
°
γ angle
47.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Bi7
Zr
2.00 · 22.2%
Bi
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-45.0720
eV
Raw total energy
-45.0720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

ZrBi2 Bi

Computed at

2024-03-08 22:37:37.294014

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: agm007808056).

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 agm007808056
data_agm007808056
_cell_length_a     11.38786
_cell_length_b     8.16503
_cell_length_c     8.47718
_cell_angle_alpha  86.33579
_cell_angle_beta   45.68658
_cell_angle_gamma  47.97763
_cell_volume       272.53404
_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 0.35784 0.35784 0.64216 1.00000
  Zr2 Zr 0.64216 0.64216 0.35784 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.68431 0.96446 0.03554 1.00000
  Bi3 Bi 0.03554 0.31569 0.68431 1.00000
  Bi4 Bi 0.34131 0.65869 0.34131 1.00000
  Bi5 Bi 0.96446 0.68431 0.31569 1.00000
  Bi6 Bi 0.31569 0.03554 0.96446 1.00000
  Bi7 Bi 0.65869 0.34131 0.65869 1.00000
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