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Si3H2Ir3

Alexandria ALEX

Alex-ID: agm006348141 · Space group: C2/m (#12)

Basic Information

Formula
Si3H2Ir3
Alex-ID
agm006348141
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.80
ų
Cell a
11.1164
Å
Cell b
11.1164
Å
Cell c
3.7968
Å
α angle
98.99
°
β angle
98.99
°
γ angle
14.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3H2Ir3
Si
3.00 · 37.5%
H
2.00 · 25.0%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
-0.1720
eV/atom
Corrected total energy
-50.7072
eV
Raw total energy
-50.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

Si5Ir4 SiH20 Si2Ir3

Computed at

2024-02-24 05:19:06

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: agm006348141).

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 agm006348141
data_agm006348141
_cell_length_a     11.11638
_cell_length_b     11.11638
_cell_length_c     3.79683
_cell_angle_alpha  98.99219
_cell_angle_beta   98.99219
_cell_angle_gamma  14.21826
_cell_volume       113.80193
_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
  Si1 Si 0.38569 0.38569 0.89567 1.00000
  Si2 Si 0.61431 0.61431 0.10433 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.70761 0.70761 0.69076 1.00000
  H2 H 0.29239 0.29239 0.30924 1.00000
  Ir1 Ir 0.84499 0.84499 0.35828 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.15501 0.15501 0.64172 1.00000
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