Navigation

HEAS Data Platform · Materials Science Database

Cs2IrSe

Alexandria ALEX

Alex-ID: agm005491376 · Space group: I-42d (#122)

Basic Information

Formula
Cs2IrSe
Alex-ID
agm005491376
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
384.10
ų
Cell a
9.3711
Å
Cell b
9.3711
Å
Cell c
9.3711
Å
α angle
93.55
°
β angle
93.55
°
γ angle
151.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IrSe
Cs
4.00 · 50.0%
Ir
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6789
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-29.1461
eV
Raw total energy
-29.1461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.0914
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs2Se Ir

Computed at

2023-03-19 04:06:04.670446

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: agm005491376).

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 agm005491376
data_agm005491376
_cell_length_a     9.37110
_cell_length_b     9.37110
_cell_length_c     9.37110
_cell_angle_alpha  93.54800
_cell_angle_beta   93.54800
_cell_angle_gamma  151.19095
_cell_volume       384.10477
_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 0.04335 0.37500 0.16835 1.00000
  Cs2 Cs 0.20665 0.87500 0.83165 1.00000
  Cs3 Cs 0.12500 0.95665 0.33165 1.00000
  Cs4 Cs 0.62500 0.79335 0.66835 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
Get direct link