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CsSi2Ir

Alexandria ALEX

Alex-ID: agm002890645 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsSi2Ir
Alex-ID
agm002890645
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
262.82
ų
Cell a
6.6039
Å
Cell b
6.6039
Å
Cell c
7.6238
Å
α angle
64.33
°
β angle
64.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSi2Ir
Cs
2.00 · 25.0%
Si
4.00 · 50.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.2599
eV/atom
Corrected total energy
-43.2060
eV
Raw total energy
-43.2060
eV

Electronic Structure

Indirect band gap
1.1280
eV
Direct band gap
1.1928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1072_spg141

Decomposition

Si5Ir3 Cs CsSi

Computed at

2016-03-19 10:24:36

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: agm002890645).

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 agm002890645
data_agm002890645
_cell_length_a     6.60394
_cell_length_b     6.60394
_cell_length_c     7.62383
_cell_angle_alpha  64.33483
_cell_angle_beta   64.33483
_cell_angle_gamma  90.00000
_cell_volume       262.82074
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.87535 0.12500 0.25000 1.00000
  Si2 Si 0.87465 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.12465 0.75000 1.00000
  Si4 Si 0.87500 0.12535 0.75000 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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