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InCuH3

Alexandria ALEX

Alex-ID: agm007409661 · Space group: Pm (#6)

Basic Information

Formula
InCuH3
Alex-ID
agm007409661
Elements
3
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
55.33
ų
Cell a
3.3840
Å
Cell b
2.9792
Å
Cell c
5.6446
Å
α angle
76.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuH3
In
1.00 · 20.0%
Cu
1.00 · 20.0%
H
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2681
eV/atom
Formation energy
0.2482
eV/atom
Corrected total energy
-15.4077
eV
Raw total energy
-15.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_88_spg1

Decomposition

CuH4 Cu InH2

Computed at

2024-08-07 19:22:06.247160

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: agm007409661).

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 agm007409661
data_agm007409661
_cell_length_a     3.38398
_cell_length_b     2.97922
_cell_length_c     5.64463
_cell_angle_alpha  76.49487
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       55.33351
_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 0.50000 0.23263 0.40021 1.00000
  Cu1 Cu 0.00000 0.06192 0.94088 1.00000
  H1 H 0.00000 0.49252 0.08663 1.00000
  H2 H 0.00000 0.14779 0.64122 1.00000
  H3 H 0.50000 0.06764 0.93209 1.00000
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