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SbIr5

Alexandria ALEX

Alex-ID: agm005444451 · Space group: P-62m (#189)

Basic Information

Formula
SbIr5
Alex-ID
agm005444451
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
93.77
ų
Cell a
4.8928
Å
Cell b
4.8928
Å
Cell c
4.5229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbIr5
Sb
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2595
eV/atom
Formation energy
0.1655
eV/atom
Corrected total energy
-47.4347
eV
Raw total energy
-47.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
6.1198
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Sb2Ir Ir

Computed at

2023-03-21 19:36:23.386066

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: agm005444451).

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 agm005444451
data_agm005444451
_cell_length_a     4.89278
_cell_length_b     4.89278
_cell_length_c     4.52285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       93.76798
_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
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.63809 0.00000 0.00000 1.00000
  Ir2 Ir 0.36191 0.36191 0.00000 1.00000
  Ir3 Ir 0.00000 0.63809 0.00000 1.00000
  Ir4 Ir 0.66667 0.33333 0.50000 1.00000
  Ir5 Ir 0.33333 0.66667 0.50000 1.00000
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