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SbIr2

Alexandria ALEX

Alex-ID: agm005444449 · Space group: C2/m (#12)

Basic Information

Formula
SbIr2
Alex-ID
agm005444449
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.31
ų
Cell a
5.7954
Å
Cell b
5.7954
Å
Cell c
6.4617
Å
α angle
69.13
°
β angle
69.13
°
γ angle
30.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbIr2
Sb
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4233
eV/atom
Formation energy
0.2352
eV/atom
Corrected total energy
-42.2773
eV
Raw total energy
-42.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
6.2595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Sb2Ir Ir

Computed at

2023-03-21 19:33:16.728707

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: agm005444449).

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 agm005444449
data_agm005444449
_cell_length_a     5.79538
_cell_length_b     5.79538
_cell_length_c     6.46175
_cell_angle_alpha  69.12806
_cell_angle_beta   69.12806
_cell_angle_gamma  30.81695
_cell_volume       103.31128
_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 0.80909 0.80909 0.17614 1.00000
  Sb2 Sb 0.19091 0.19091 0.82386 1.00000
  Ir1 Ir 0.44330 0.44330 0.83101 1.00000
  Ir2 Ir 0.12253 0.12253 0.47895 1.00000
  Ir3 Ir 0.87747 0.87747 0.52105 1.00000
  Ir4 Ir 0.55670 0.55670 0.16899 1.00000
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