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Zr6BiRh

Alexandria ALEX

Alex-ID: agm003769079 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Zr6BiRh
Alex-ID
agm003769079
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
173.03
ų
Cell a
7.8865
Å
Cell b
7.8778
Å
Cell c
5.5692
Å
α angle
45.04
°
β angle
44.96
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6BiRh
Zr
6.00 · 75.0%
Bi
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-64.7041
eV
Raw total energy
-64.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.4910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Zr2Rh Zr6Bi2Rh Zr

Computed at

2022-04-20 08:19:37.962227

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: agm003769079).

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 agm003769079
data_agm003769079
_cell_length_a     7.88652
_cell_length_b     7.87781
_cell_length_c     5.56920
_cell_angle_alpha  45.04305
_cell_angle_beta   44.96437
_cell_angle_gamma  60.04182
_cell_volume       173.02542
_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 0.00062 0.49905 0.74084 1.00000
  Zr2 Zr 0.75962 0.00040 0.73861 1.00000
  Zr3 Zr 0.50021 0.24037 0.25957 1.00000
  Zr4 Zr 0.24038 0.99960 0.26139 1.00000
  Zr5 Zr 0.99938 0.50095 0.25916 1.00000
  Zr6 Zr 0.49979 0.75963 0.74043 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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