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Sb2Ir

Alexandria ALEX

Alex-ID: agm005444447 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sb2Ir
Alex-ID
agm005444447
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
141.31
ų
Cell a
13.2092
Å
Cell b
13.2092
Å
Cell c
13.2092
Å
α angle
165.66
°
β angle
165.66
°
γ angle
20.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Ir
Sb
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4084
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-34.0180
eV
Raw total energy
-34.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.3259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Sb2Ir

Computed at

2023-03-21 19:34:35.659652

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: agm005444447).

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 agm005444447
data_agm005444447
_cell_length_a     13.20922
_cell_length_b     13.20922
_cell_length_c     13.20922
_cell_angle_alpha  165.66273
_cell_angle_beta   165.66273
_cell_angle_gamma  20.32958
_cell_volume       141.31258
_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 0.56271 0.56271 0.00000 1.00000
  Sb2 Sb 0.18729 0.68729 0.50000 1.00000
  Sb3 Sb 0.43729 0.43729 0.00000 1.00000
  Sb4 Sb 0.31271 0.81271 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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