Navigation

HEAS Data Platform · Materials Science Database

In5(CuH6)2

Alexandria ALEX

Alex-ID: agm006383441 · Space group: C2/m (#12)

Basic Information

Formula
In5(CuH6)2
Alex-ID
agm006383441
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.61
ų
Cell a
6.8270
Å
Cell b
6.8270
Å
Cell c
9.2612
Å
α angle
59.47
°
β angle
59.47
°
γ angle
45.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(CuH6)2
In
5.00 · 26.3%
Cu
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
0.2847
eV/atom
Corrected total energy
-55.6355
eV
Raw total energy
-55.6355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_84_spg12

Decomposition

CuH4 Cu InH2

Computed at

2024-08-13 22:15:53.032237

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: agm006383441).

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 agm006383441
data_agm006383441
_cell_length_a     6.82702
_cell_length_b     6.82702
_cell_length_c     9.26118
_cell_angle_alpha  59.46973
_cell_angle_beta   59.46973
_cell_angle_gamma  45.66589
_cell_volume       257.61364
_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 0.36557 0.36557 0.33405 1.00000
  In2 In 0.22550 0.22550 0.11739 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.77450 0.77450 0.88261 1.00000
  In5 In 0.63443 0.63443 0.66595 1.00000
  Cu1 Cu 0.23846 0.76154 0.00000 1.00000
  Cu2 Cu 0.76154 0.23846 0.00000 1.00000
  H1 H 0.97072 0.97072 0.90711 1.00000
  H2 H 0.57146 0.09924 0.19006 1.00000
  H3 H 0.09924 0.57146 0.19006 1.00000
  H4 H 0.64998 0.14639 0.44722 1.00000
  H5 H 0.14639 0.64998 0.44722 1.00000
  H6 H 0.54556 0.54556 0.07669 1.00000
  H7 H 0.45444 0.45444 0.92331 1.00000
  H8 H 0.35002 0.85361 0.55278 1.00000
  H9 H 0.85361 0.35002 0.55278 1.00000
  H10 H 0.42854 0.90076 0.80994 1.00000
  H11 H 0.90076 0.42854 0.80994 1.00000
  H12 H 0.02928 0.02928 0.09289 1.00000
Get direct link