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InCuH4

Alexandria ALEX

Alex-ID: agm007357832 · Space group: P-1 (#2)

Basic Information

Formula
InCuH4
Alex-ID
agm007357832
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.30
ų
Cell a
4.8271
Å
Cell b
5.4933
Å
Cell c
5.5562
Å
α angle
88.95
°
β angle
89.98
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuH4
In
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
0.1482
eV/atom
Corrected total energy
-37.9990
eV
Raw total energy
-37.9990
eV

Electronic Structure

Indirect band gap
1.6340
eV
Direct band gap
1.9878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_0_spg137

Decomposition

CuH4 Cu InH2

Computed at

2024-02-08 23:16:51

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: agm007357832).

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 agm007357832
data_agm007357832
_cell_length_a     4.82713
_cell_length_b     5.49332
_cell_length_c     5.55616
_cell_angle_alpha  88.94511
_cell_angle_beta   89.98327
_cell_angle_gamma  89.62185
_cell_volume       147.30447
_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 0.80034 0.35726 0.25265 1.00000
  In2 In 0.19966 0.64274 0.74735 1.00000
  Cu1 Cu 0.68566 0.34458 0.75347 1.00000
  Cu2 Cu 0.31434 0.65542 0.24653 1.00000
  H1 H 0.75482 0.15983 0.52782 1.00000
  H2 H 0.19461 0.37995 0.25245 1.00000
  H3 H 0.24552 0.84072 0.01479 1.00000
  H4 H 0.34622 0.32784 0.75300 1.00000
  H5 H 0.24518 0.84017 0.47218 1.00000
  H6 H 0.80539 0.62005 0.74755 1.00000
  H7 H 0.75448 0.15928 0.98521 1.00000
  H8 H 0.65378 0.67216 0.24700 1.00000
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