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CsCuH6Ir

Alexandria ALEX

Alex-ID: agm007662283 · Space group: F222 (#22)

Alexandria Database API

Basic Information

Formula
CsCuH6Ir
Alex-ID
agm007662283
Elements
4
Sites
9
Space group
F222 (#22)
Crystal system
orthorhombic
Volume
144.20
ų
Cell a
7.5861
Å
Cell b
5.6812
Å
Cell c
6.1606
Å
α angle
79.56
°
β angle
47.43
°
γ angle
53.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuH6Ir
Cs
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-34.6358
eV
Raw total energy
-34.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_186_spg1

Decomposition

Cs2H7Ir CuH6Ir Ir Cu

Computed at

2024-09-26 07:22:48.735794

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: agm007662283).

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 agm007662283
data_agm007662283
_cell_length_a     7.58609
_cell_length_b     5.68121
_cell_length_c     6.16064
_cell_angle_alpha  79.56290
_cell_angle_beta   47.43475
_cell_angle_gamma  53.00235
_cell_volume       144.20242
_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 0.25000 0.25000 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64927 0.35073 0.64927 1.00000
  H2 H 0.39144 0.82069 0.67518 1.00000
  H3 H 0.67518 0.11269 0.39144 1.00000
  H4 H 0.35073 0.64927 0.35073 1.00000
  H5 H 0.82069 0.39144 0.11269 1.00000
  H6 H 0.11269 0.67518 0.82069 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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