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Cs2IrRu

Alexandria ALEX

Alex-ID: agm005495437 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs2IrRu
Alex-ID
agm005495437
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
398.71
ų
Cell a
9.5341
Å
Cell b
9.5341
Å
Cell c
9.5341
Å
α angle
93.43
°
β angle
93.43
°
γ angle
151.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IrRu
Cs
4.00 · 50.0%
Ir
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0433
eV/atom
Formation energy
1.0158
eV/atom
Corrected total energy
-31.5732
eV
Raw total energy
-31.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.0638
Total magnetisation
1.6163
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

IrRu Cs

Computed at

2023-03-20 10:22:43.239981

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: agm005495437).

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 agm005495437
data_agm005495437
_cell_length_a     9.53412
_cell_length_b     9.53412
_cell_length_c     9.53412
_cell_angle_alpha  93.43224
_cell_angle_beta   93.43224
_cell_angle_gamma  151.67420
_cell_volume       398.71100
_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 0.62500 0.37500 0.75000 1.00000
  Cs2 Cs 0.62500 0.87500 0.25000 1.00000
  Cs3 Cs 0.12500 0.37500 0.75000 1.00000
  Cs4 Cs 0.62500 0.37500 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
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