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CuH7Ir2

Alexandria ALEX

Alex-ID: agm006198541 · Space group: P-1 (#2)

Basic Information

Formula
CuH7Ir2
Alex-ID
agm006198541
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
80.22
ų
Cell a
4.5789
Å
Cell b
4.5580
Å
Cell c
5.9770
Å
α angle
126.86
°
β angle
56.27
°
γ angle
120.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH7Ir2
H
7.00 · 70.0%
Ir
2.00 · 20.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
0.0850
eV/atom
Corrected total energy
-43.7098
eV
Raw total energy
-43.7098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1166
eV
DOS at Fermi level
2.7537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_836_spg12

Decomposition

CuH6Ir H2 Ir

Computed at

2023-11-07 04:33:50

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: agm006198541).

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 agm006198541
data_agm006198541
_cell_length_a     4.57888
_cell_length_b     4.55799
_cell_length_c     5.97704
_cell_angle_alpha  126.85525
_cell_angle_beta   56.26684
_cell_angle_gamma  120.28082
_cell_volume       80.21600
_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
  H1 H 0.14193 0.64772 0.29384 1.00000
  H2 H 0.80449 0.06427 0.70009 1.00000
  H3 H 0.48595 0.55871 0.65643 1.00000
  H4 H 0.95677 0.03717 0.22264 1.00000
  H5 H 0.47323 0.85538 0.49659 1.00000
  H6 H 0.46099 0.15290 0.33715 1.00000
  H7 H 0.98969 0.67392 0.77071 1.00000
  Ir1 Ir 0.36299 0.94670 0.87095 1.00000
  Ir2 Ir 0.58339 0.76455 0.12246 1.00000
  Cu1 Cu 0.97297 0.35606 0.99730 1.00000
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