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InCuH4

Alexandria ALEX

Alex-ID: agm007485671 · Space group: P1 (#1)

Basic Information

Formula
InCuH4
Alex-ID
agm007485671
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.25
ų
Cell a
4.6057
Å
Cell b
7.2502
Å
Cell c
5.6644
Å
α angle
63.47
°
β angle
88.50
°
γ angle
73.62
°

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
0.1908
eV/atom
Formation energy
0.1693
eV/atom
Corrected total energy
-37.7456
eV
Raw total energy
-37.7456
eV

Electronic Structure

Indirect band gap
1.0733
eV
Direct band gap
1.8127
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4216_spg1

Decomposition

CuH4 Cu InH2

Computed at

2024-02-08 06:05:06

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: agm007485671).

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 agm007485671
data_agm007485671
_cell_length_a     4.60567
_cell_length_b     7.25022
_cell_length_c     5.66440
_cell_angle_alpha  63.46548
_cell_angle_beta   88.49667
_cell_angle_gamma  73.61924
_cell_volume       161.25338
_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 0.86842 0.93899 0.92841 1.00000
  In2 In 0.01728 0.49963 0.52070 1.00000
  Cu1 Cu 0.32452 0.05051 0.62840 1.00000
  Cu2 Cu 0.88677 0.95879 0.45018 1.00000
  H1 H 0.29718 0.93949 0.94563 1.00000
  H2 H 0.14918 0.70797 0.54476 1.00000
  H3 H 0.71865 0.06776 0.14124 1.00000
  H4 H 0.61417 0.87213 0.59820 1.00000
  H5 H 0.37531 0.28703 0.56117 1.00000
  H6 H 0.92712 0.63449 0.14257 1.00000
  H7 H 0.70593 0.43619 0.67459 1.00000
  H8 H 0.11547 0.10699 0.36401 1.00000
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