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Zn5Bi16Ir3

Alexandria ALEX

Alex-ID: agm008459459 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Zn5Bi16Ir3
Alex-ID
agm008459459
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
674.32
ų
Cell a
8.7470
Å
Cell b
8.7470
Å
Cell c
10.4076
Å
α angle
94.40
°
β angle
94.40
°
γ angle
58.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Bi16Ir3
Zn
5.00 · 20.8%
Bi
16.00 · 66.7%
Ir
3.00 · 12.5%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-93.2710
eV
Raw total energy
-93.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C16_2_spg8

Decomposition

Zn2Ir Bi3Ir Bi

Computed at

2024-06-28 11:16:41.396958

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: agm008459459).

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 agm008459459
data_agm008459459
_cell_length_a     8.74701
_cell_length_b     8.74701
_cell_length_c     10.40761
_cell_angle_alpha  94.39789
_cell_angle_beta   94.39789
_cell_angle_gamma  58.22352
_cell_volume       674.31863
_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 0.16526 0.67346 0.21672 1.00000
  Zn2 Zn 0.34749 0.34749 0.34274 1.00000
  Zn3 Zn 0.67346 0.16526 0.21672 1.00000
  Zn4 Zn 0.83323 0.83323 0.63284 1.00000
  Zn5 Zn 0.64808 0.64808 0.93745 1.00000
  Bi1 Bi 0.21127 0.70739 0.57374 1.00000
  Bi2 Bi 0.53610 0.53610 0.33987 1.00000
  Bi3 Bi 0.31096 0.31096 0.05903 1.00000
  Bi4 Bi 0.02804 0.02804 0.35639 1.00000
  Bi5 Bi 0.97654 0.97654 0.85212 1.00000
  Bi6 Bi 0.70739 0.21127 0.57374 1.00000
  Bi7 Bi 0.97015 0.50479 0.36478 1.00000
  Bi8 Bi 0.50479 0.97015 0.36478 1.00000
  Bi9 Bi 0.79013 0.79013 0.14143 1.00000
  Bi10 Bi 0.14964 0.14964 0.65751 1.00000
  Bi11 Bi 0.52529 0.01223 0.83625 1.00000
  Bi12 Bi 0.01223 0.52529 0.83625 1.00000
  Bi13 Bi 0.64394 0.64394 0.63137 1.00000
  Bi14 Bi 0.30157 0.85976 0.07512 1.00000
  Bi15 Bi 0.45457 0.45457 0.81388 1.00000
  Bi16 Bi 0.85976 0.30157 0.07512 1.00000
  Ir1 Ir 0.17959 0.17959 0.22445 1.00000
  Ir2 Ir 0.34312 0.82727 0.79663 1.00000
  Ir3 Ir 0.82727 0.34312 0.79663 1.00000
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