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CsAsIrClO

Alexandria ALEX

Alex-ID: agm002115993 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsAsIrClO
Alex-ID
agm002115993
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
253.07
ų
Cell a
7.3416
Å
Cell b
3.6990
Å
Cell c
9.9480
Å
α angle
90.00
°
β angle
110.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAsIrClO
Cs
2.00 · 20.0%
As
2.00 · 20.0%
Ir
2.00 · 20.0%
Cl
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5420
eV/atom
Formation energy
-0.9597
eV/atom
Corrected total energy
-50.7550
eV
Raw total energy
-49.3505
eV

Electronic Structure

Indirect band gap
0.8703
eV
Direct band gap
0.8922
eV
DOS at Fermi level
-0.2228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_531_spg8

Decomposition

CsAs4ClO6 As2Ir CsCl Ir

Computed at

2021-11-12 12:58:44.043336

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: agm002115993).

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 agm002115993
data_agm002115993
_cell_length_a     7.34158
_cell_length_b     3.69895
_cell_length_c     9.94804
_cell_angle_alpha  90.00000
_cell_angle_beta   110.48461
_cell_angle_gamma  90.00000
_cell_volume       253.06786
_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 0.24845 0.00000 0.91403 1.00000
  Cs2 Cs 0.24845 0.50000 0.41403 1.00000
  As1 As 0.83732 0.00000 0.54521 1.00000
  As2 As 0.83732 0.50000 0.04521 1.00000
  Ir1 Ir 0.77355 0.00000 0.15958 1.00000
  Ir2 Ir 0.77355 0.50000 0.65958 1.00000
  Cl1 Cl 0.55108 0.00000 0.71377 1.00000
  Cl2 Cl 0.55108 0.50000 0.21377 1.00000
  O1 O 0.93344 0.00000 0.40741 1.00000
  O2 O 0.93344 0.50000 0.90741 1.00000
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