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Zn2Bi2Ir

Alexandria ALEX

Alex-ID: agm003028895 · Space group: P4/mbm (#127)

Basic Information

Formula
Zn2Bi2Ir
Alex-ID
agm003028895
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
213.63
ų
Cell a
6.7045
Å
Cell b
6.7045
Å
Cell c
4.7527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Bi2Ir
Zn
4.00 · 40.0%
Ir
2.00 · 20.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4032
eV/atom
Formation energy
0.2660
eV/atom
Corrected total energy
-35.6988
eV
Raw total energy
-35.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Zn2Ir Bi

Computed at

2016-12-04 05:38:25

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: agm003028895).

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 agm003028895
data_agm003028895
_cell_length_a     6.70445
_cell_length_b     6.70445
_cell_length_c     4.75266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.63056
_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 0.35810 0.85810 0.00000 1.00000
  Zn2 Zn 0.85810 0.64190 0.00000 1.00000
  Zn3 Zn 0.64190 0.14190 0.00000 1.00000
  Zn4 Zn 0.14190 0.35810 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17884 0.67884 0.50000 1.00000
  Bi2 Bi 0.67884 0.82116 0.50000 1.00000
  Bi3 Bi 0.82116 0.32116 0.50000 1.00000
  Bi4 Bi 0.32116 0.17884 0.50000 1.00000
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