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InCuH3

Alexandria ALEX

Alex-ID: agm006619366 · Space group: P2_1/c (#14)

Basic Information

Formula
InCuH3
Alex-ID
agm006619366
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
274.99
ų
Cell a
4.7346
Å
Cell b
4.8833
Å
Cell c
13.0741
Å
α angle
65.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuH3
In
4.00 · 20.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
0.1315
eV/atom
Corrected total energy
-63.9647
eV
Raw total energy
-63.9647
eV

Electronic Structure

Indirect band gap
1.1903
eV
Direct band gap
1.3426
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3703_spg14

Decomposition

CuH4 Cu InH2

Computed at

2024-10-15 12:01:55.587617

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: agm006619366).

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 agm006619366
data_agm006619366
_cell_length_a     4.73462
_cell_length_b     4.88326
_cell_length_c     13.07411
_cell_angle_alpha  65.46948
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.99489
_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 0.92920 0.47821 0.60638 1.00000
  In2 In 0.07080 0.52179 0.39362 1.00000
  In3 In 0.42920 0.52179 0.89362 1.00000
  In4 In 0.57080 0.47821 0.10638 1.00000
  Cu1 Cu 0.02563 0.15039 0.24735 1.00000
  Cu2 Cu 0.97437 0.84961 0.75265 1.00000
  Cu3 Cu 0.52563 0.84961 0.25265 1.00000
  Cu4 Cu 0.47437 0.15039 0.74735 1.00000
  H1 H 0.88106 0.83743 0.25232 1.00000
  H2 H 0.11894 0.16257 0.74768 1.00000
  H3 H 0.38106 0.16257 0.24768 1.00000
  H4 H 0.61894 0.83743 0.75232 1.00000
  H5 H 0.52934 0.45996 0.63625 1.00000
  H6 H 0.47066 0.54004 0.36375 1.00000
  H7 H 0.02934 0.54004 0.86375 1.00000
  H8 H 0.97066 0.45996 0.13625 1.00000
  H9 H 0.47573 0.81391 0.13274 1.00000
  H10 H 0.52427 0.18609 0.86726 1.00000
  H11 H 0.97573 0.18609 0.36726 1.00000
  H12 H 0.02427 0.81391 0.63274 1.00000
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