Navigation

HEAS Data Platform · Materials Science Database

Cs2ScIr

Alexandria ALEX

Alex-ID: agm005498832 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ScIr
Alex-ID
agm005498832
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
440.84
ų
Cell a
9.8235
Å
Cell b
9.8235
Å
Cell c
9.8235
Å
α angle
93.52
°
β angle
93.52
°
γ angle
151.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ScIr
Cs
4.00 · 50.0%
Sc
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9776
eV/atom
Formation energy
0.4718
eV/atom
Corrected total energy
-30.0366
eV
Raw total energy
-30.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7887
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

ScIr Cs

Computed at

2023-03-20 10:23:52.630611

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: agm005498832).

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 agm005498832
data_agm005498832
_cell_length_a     9.82350
_cell_length_b     9.82350
_cell_length_c     9.82350
_cell_angle_alpha  93.51805
_cell_angle_beta   93.51805
_cell_angle_gamma  151.31526
_cell_volume       440.83890
_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 0.20849 0.37500 0.33349 1.00000
  Cs2 Cs 0.04151 0.87500 0.66651 1.00000
  Cs3 Cs 0.12500 0.79151 0.16651 1.00000
  Cs4 Cs 0.62500 0.95849 0.83349 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
Get direct link