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In8SbIr4

Alexandria ALEX

Alex-ID: agm097378259 · Space group: Pm (#6)

Basic Information

Formula
In8SbIr4
Alex-ID
agm097378259
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
284.80
ų
Cell a
4.2121
Å
Cell b
8.7168
Å
Cell c
9.0546
Å
α angle
58.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8SbIr4
In
8.00 · 61.5%
Sb
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.0777
eV/atom
Corrected total energy
-62.7342
eV
Raw total energy
-62.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

In3Ir Sb2Ir In2Ir

Computed at

2025-06-16 03:13:57

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: agm097378259).

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 agm097378259
data_agm097378259
_cell_length_a     4.21211
_cell_length_b     8.71684
_cell_length_c     9.05458
_cell_angle_alpha  58.94316
_cell_angle_beta   90.00188
_cell_angle_gamma  90.00164
_cell_volume       284.79612
_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
  In1 In 0.46149 0.12023 0.32787 1.00000
  In2 In 0.96152 0.75678 0.98251 1.00000
  In3 In 0.96146 0.76182 0.49696 1.00000
  In4 In 0.46157 0.18286 0.66460 1.00000
  In5 In 0.46151 0.60193 0.34369 1.00000
  In6 In 0.96151 0.37037 0.30533 1.00000
  In7 In 0.96160 0.39463 0.92025 1.00000
  In8 In 0.46150 0.77180 0.74090 1.00000
  Sb1 Sb 0.46162 0.99165 0.09558 1.00000
  Ir1 Ir 0.96160 0.10279 0.88561 1.00000
  Ir2 Ir 0.46154 0.50358 0.07665 1.00000
  Ir3 Ir 0.96157 0.42620 0.58020 1.00000
  Ir4 Ir 0.96153 0.01534 0.57985 1.00000
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