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In(CuH3)2

Alexandria ALEX

Alex-ID: agm007665221 · Space group: P1 (#1)

Basic Information

Formula
In(CuH3)2
Alex-ID
agm007665221
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.84
ų
Cell a
4.8303
Å
Cell b
5.0860
Å
Cell c
5.8173
Å
α angle
53.20
°
β angle
56.72
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(CuH3)2
In
1.00 · 11.1%
Cu
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
0.1420
eV/atom
Corrected total energy
-29.2499
eV
Raw total energy
-29.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5760_spg1

Decomposition

CuH4 Cu InH2

Computed at

2024-02-09 02:07:17

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: agm007665221).

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 agm007665221
data_agm007665221
_cell_length_a     4.83029
_cell_length_b     5.08598
_cell_length_c     5.81728
_cell_angle_alpha  53.20434
_cell_angle_beta   56.72413
_cell_angle_gamma  60.62542
_cell_volume       92.83740
_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 0.24453 0.83647 0.98825 1.00000
  Cu1 Cu 0.33501 0.46586 0.52488 1.00000
  Cu2 Cu 0.71148 0.67763 0.51558 1.00000
  H1 H 0.39017 0.48444 0.77903 1.00000
  H2 H 0.19486 0.13004 0.33010 1.00000
  H3 H 0.93687 0.43442 0.74610 1.00000
  H4 H 0.62941 0.70011 0.25345 1.00000
  H5 H 0.00742 0.19399 0.35376 1.00000
  H6 H 0.55006 0.07699 0.50894 1.00000
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