Navigation

HEAS Data Platform · Materials Science Database

In2Cu(H3Ir)2

Alexandria ALEX

Alex-ID: agm006576973 · Space group: P-1 (#2)

Basic Information

Formula
In2Cu(H3Ir)2
Alex-ID
agm006576973
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.99
ų
Cell a
5.1982
Å
Cell b
5.2594
Å
Cell c
5.8176
Å
α angle
101.36
°
β angle
76.07
°
γ angle
96.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu(H3Ir)2
In
2.00 · 18.2%
Cu
1.00 · 9.1%
H
6.00 · 54.5%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-47.5080
eV
Raw total energy
-47.5080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_287_spg164

Decomposition

InH3Ir Cu

Computed at

2024-02-28 10:23:40.439834

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: agm006576973).

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 agm006576973
data_agm006576973
_cell_length_a     5.19818
_cell_length_b     5.25942
_cell_length_c     5.81760
_cell_angle_alpha  101.35621
_cell_angle_beta   76.07303
_cell_angle_gamma  96.48339
_cell_volume       150.99236
_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
  In1 In 0.29775 0.72921 0.06149 1.00000
  In2 In 0.70225 0.27079 0.93851 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.31307 0.17504 0.80500 1.00000
  H2 H 0.08873 0.79715 0.65372 1.00000
  H3 H 0.31718 0.33212 0.30876 1.00000
  H4 H 0.91127 0.20285 0.34628 1.00000
  H5 H 0.68282 0.66788 0.69124 1.00000
  H6 H 0.68693 0.82496 0.19500 1.00000
  Ir1 Ir 0.15721 0.21993 0.09330 1.00000
  Ir2 Ir 0.84279 0.78007 0.90670 1.00000
Get direct link