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Cu2H5Ir3

Alexandria ALEX

Alex-ID: agm006356643 · Space group: P-1 (#2)

Basic Information

Formula
Cu2H5Ir3
Alex-ID
agm006356643
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.16
ų
Cell a
5.5293
Å
Cell b
6.1399
Å
Cell c
6.4007
Å
α angle
107.50
°
β angle
77.20
°
γ angle
118.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H5Ir3
Cu
4.00 · 20.0%
H
10.00 · 50.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
0.1527
eV/atom
Corrected total energy
-99.1494
eV
Raw total energy
-99.1494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
7.0843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_696_spg2

Decomposition

CuH6Ir Cu Ir

Computed at

2024-02-24 15:39:54

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: agm006356643).

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 agm006356643
data_agm006356643
_cell_length_a     5.52931
_cell_length_b     6.13990
_cell_length_c     6.40068
_cell_angle_alpha  107.49877
_cell_angle_beta   77.19969
_cell_angle_gamma  118.60753
_cell_volume       181.16051
_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
  Cu1 Cu 0.07705 0.33051 0.34517 1.00000
  Cu2 Cu 0.58985 0.33224 0.35101 1.00000
  Cu3 Cu 0.92295 0.66949 0.65483 1.00000
  Cu4 Cu 0.41015 0.66776 0.64899 1.00000
  H1 H 0.30384 0.72987 0.03373 1.00000
  H2 H 0.90034 0.72612 0.02919 1.00000
  H3 H 0.69616 0.27013 0.96627 1.00000
  H4 H 0.09966 0.27388 0.97081 1.00000
  H5 H 0.97418 0.60833 0.28673 1.00000
  H6 H 0.02582 0.39167 0.71327 1.00000
  H7 H 0.19670 0.06063 0.36721 1.00000
  H8 H 0.80330 0.93937 0.63279 1.00000
  H9 H 0.52206 0.40010 0.76457 1.00000
  H10 H 0.47794 0.59990 0.23543 1.00000
  Ir1 Ir 0.33342 0.82305 0.31701 1.00000
  Ir2 Ir 0.81794 0.81840 0.31479 1.00000
  Ir3 Ir 0.66658 0.17695 0.68299 1.00000
  Ir4 Ir 0.18206 0.18160 0.68521 1.00000
  Ir5 Ir 0.75893 0.02769 0.01705 1.00000
  Ir6 Ir 0.24107 0.97231 0.98295 1.00000
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