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CsAsIrClO

Alexandria ALEX

Alex-ID: agm002115997 · Space group: P1 (#1)

Basic Information

Formula
CsAsIrClO
Alex-ID
agm002115997
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.75
ų
Cell a
3.7032
Å
Cell b
5.1061
Å
Cell c
7.5281
Å
α angle
104.96
°
β angle
97.34
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAsIrClO
Cs
1.00 · 20.0%
As
1.00 · 20.0%
Ir
1.00 · 20.0%
Cl
1.00 · 20.0%
O
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5192
eV/atom
Formation energy
-0.9825
eV/atom
Corrected total energy
-25.4917
eV
Raw total energy
-24.7894
eV

Electronic Structure

Indirect band gap
0.4162
eV
Direct band gap
0.4956
eV
DOS at Fermi level
0.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1060_spg1

Decomposition

CsAs4ClO6 As2Ir CsCl Ir

Computed at

2021-11-12 12:56:01.239260

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: agm002115997).

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 agm002115997
data_agm002115997
_cell_length_a     3.70320
_cell_length_b     5.10607
_cell_length_c     7.52815
_cell_angle_alpha  104.95681
_cell_angle_beta   97.34036
_cell_angle_gamma  106.45686
_cell_volume       128.75466
_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 0.28984 0.97667 0.02043 1.00000
  As1 As 0.41467 0.33307 0.59777 1.00000
  Ir1 Ir 0.78780 0.03789 0.56427 1.00000
  Cl1 Cl 0.76075 0.65679 0.28469 1.00000
  O1 O 0.58641 0.71776 0.68799 1.00000
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