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Si2BiIr2

Alexandria ALEX

Alex-ID: agm003017939 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Si2BiIr2
Alex-ID
agm003017939
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
165.92
ų
Cell a
7.5934
Å
Cell b
7.5934
Å
Cell c
2.8775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2BiIr2
Si
4.00 · 40.0%
Ir
4.00 · 40.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4193
eV/atom
Formation energy
-0.1024
eV/atom
Corrected total energy
-65.9217
eV
Raw total energy
-65.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.5738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Si5Ir4 Bi Si2Ir3

Computed at

2017-06-30 03:46:30

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: agm003017939).

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 agm003017939
data_agm003017939
_cell_length_a     7.59344
_cell_length_b     7.59344
_cell_length_c     2.87755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.92055
_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
  Si1 Si 0.14069 0.64069 0.50000 1.00000
  Si2 Si 0.64069 0.85931 0.50000 1.00000
  Si3 Si 0.85931 0.35931 0.50000 1.00000
  Si4 Si 0.35931 0.14069 0.50000 1.00000
  Ir1 Ir 0.36200 0.86200 0.00000 1.00000
  Ir2 Ir 0.86200 0.63800 0.00000 1.00000
  Ir3 Ir 0.63800 0.13800 0.00000 1.00000
  Ir4 Ir 0.13800 0.36200 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
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