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Zn3Bi5Ru

Alexandria ALEX

Alex-ID: agm072800531 · Space group: Cm (#8)

Basic Information

Formula
Zn3Bi5Ru
Alex-ID
agm072800531
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
236.04
ų
Cell a
4.6388
Å
Cell b
4.8895
Å
Cell c
10.7697
Å
α angle
98.08
°
β angle
102.44
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Bi5Ru
Zn
3.00 · 33.3%
Bi
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-31.4554
eV
Raw total energy
-31.4554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1191_spg38

Decomposition

Bi Zn3Ru

Computed at

2024-09-25 23:12:01.294191

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: agm072800531).

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 agm072800531
data_agm072800531
_cell_length_a     4.63875
_cell_length_b     4.88947
_cell_length_c     10.76969
_cell_angle_alpha  98.08476
_cell_angle_beta   102.43609
_cell_angle_gamma  90.06188
_cell_volume       236.04142
_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
  Zn1 Zn 0.11637 0.82676 0.45464 1.00000
  Zn2 Zn 0.58345 0.57681 0.38899 1.00000
  Zn3 Zn 0.62403 0.09434 0.46878 1.00000
  Bi1 Bi 0.19215 0.38153 0.60393 1.00000
  Bi2 Bi 0.81808 0.47704 0.85839 1.00000
  Bi3 Bi 0.97408 0.57052 0.17038 1.00000
  Bi4 Bi 0.31688 0.97049 0.85721 1.00000
  Bi5 Bi 0.47761 0.07302 0.17855 1.00000
  Ru1 Ru 0.89738 0.02950 0.01913 1.00000
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