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CsH5Ir

Alexandria ALEX

Alex-ID: agm005745484 · Space group: P4/mmm (#123)

Basic Information

Formula
CsH5Ir
Alex-ID
agm005745484
Elements
3
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
154.92
ų
Cell a
5.8705
Å
Cell b
5.8705
Å
Cell c
5.8703
Å
α angle
111.95
°
β angle
104.68
°
γ angle
111.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH5Ir
Cs
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2327
eV/atom
Formation energy
-0.0461
eV/atom
Corrected total energy
-52.4782
eV
Raw total energy
-52.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8293
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_630_spg123

Decomposition

Cs2H7Ir H2 Ir

Computed at

2023-07-10 18:21:24.229487

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: agm005745484).

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 agm005745484
data_agm005745484
_cell_length_a     5.87046
_cell_length_b     5.87046
_cell_length_c     5.87029
_cell_angle_alpha  111.94738
_cell_angle_beta   104.67623
_cell_angle_gamma  111.89499
_cell_volume       154.92190
_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 0.75003 0.50003 0.25000 1.00000
  Cs2 Cs 0.24997 0.49997 0.75000 1.00000
  H1 H 0.81028 0.00014 0.19001 1.00000
  H2 H 0.30994 0.99975 0.68968 1.00000
  H3 H 0.68988 0.37974 0.69001 1.00000
  H4 H 0.25085 0.00085 0.25000 1.00000
  H5 H 0.81007 0.62026 0.81032 1.00000
  H6 H 0.18993 0.37974 0.18968 1.00000
  H7 H 0.74915 0.99915 0.75000 1.00000
  H8 H 0.31012 0.62026 0.30999 1.00000
  H9 H 0.69006 0.00025 0.31032 1.00000
  H10 H 0.18972 0.99986 0.80999 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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