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In2Cu2H5

Alexandria ALEX

Alex-ID: agm007180984 · Space group: Cm (#8)

Basic Information

Formula
In2Cu2H5
Alex-ID
agm007180984
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
116.20
ų
Cell a
3.3455
Å
Cell b
4.7836
Å
Cell c
8.6982
Å
α angle
95.36
°
β angle
112.49
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cu2H5
In
2.00 · 22.2%
Cu
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
0.1989
eV/atom
Corrected total energy
-28.2677
eV
Raw total energy
-28.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_838_spg12

Decomposition

CuH4 Cu InH2

Computed at

2025-04-29 17:18:27

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: agm007180984).

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 agm007180984
data_agm007180984
_cell_length_a     3.34551
_cell_length_b     4.78358
_cell_length_c     8.69818
_cell_angle_alpha  95.35810
_cell_angle_beta   112.48704
_cell_angle_gamma  110.54250
_cell_volume       116.19763
_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 0.58515 0.90288 0.63125 1.00000
  In2 In 0.42070 0.17506 0.33390 1.00000
  Cu1 Cu 0.12416 0.25839 0.99636 1.00000
  Cu2 Cu 0.90178 0.70182 0.05228 1.00000
  H1 H 0.11215 0.42992 0.39757 1.00000
  H2 H 0.98348 0.67527 0.64397 1.00000
  H3 H 0.42140 0.63308 0.10615 1.00000
  H4 H 0.60135 0.32780 0.93840 1.00000
  H5 H 0.84983 0.89578 0.90012 1.00000
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