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SbIr2

Alexandria ALEX

Alex-ID: agm005509316 · Space group: Pa-3 (#205)

Basic Information

Formula
SbIr2
Alex-ID
agm005509316
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
242.85
ų
Cell a
6.2390
Å
Cell b
6.2390
Å
Cell c
6.2390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbIr2
Sb
4.00 · 33.3%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.8275
eV/atom
Formation energy
0.6394
eV/atom
Corrected total energy
-79.7048
eV
Raw total energy
-79.7048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1387
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2643_spg62

Decomposition

Sb2Ir Ir

Computed at

2023-04-26 19:27:09

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: agm005509316).

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 agm005509316
data_agm005509316
_cell_length_a     6.23898
_cell_length_b     6.23898
_cell_length_c     6.23898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.85189
_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 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.61483 0.61483 0.38517 1.00000
  Ir2 Ir 0.38517 0.38517 0.61483 1.00000
  Ir3 Ir 0.11483 0.88517 0.61483 1.00000
  Ir4 Ir 0.88517 0.11483 0.38517 1.00000
  Ir5 Ir 0.38517 0.11483 0.11483 1.00000
  Ir6 Ir 0.61483 0.88517 0.88517 1.00000
  Ir7 Ir 0.88517 0.38517 0.88517 1.00000
  Ir8 Ir 0.11483 0.61483 0.11483 1.00000
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