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In3Cu2H9

Alexandria ALEX

Alex-ID: agm006192552 · Space group: P-3m1 (#164)

Basic Information

Formula
In3Cu2H9
Alex-ID
agm006192552
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
156.81
ų
Cell a
5.1260
Å
Cell b
5.1255
Å
Cell c
6.8924
Å
α angle
90.02
°
β angle
89.99
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Cu2H9
Cu
2.00 · 14.3%
In
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3754
eV/atom
Formation energy
0.3541
eV/atom
Corrected total energy
-40.8292
eV
Raw total energy
-40.8292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1441
eV
DOS at Fermi level
2.8853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

CuH4 Cu InH2

Computed at

2024-02-07 08:32:50

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: agm006192552).

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 agm006192552
data_agm006192552
_cell_length_a     5.12601
_cell_length_b     5.12548
_cell_length_c     6.89238
_cell_angle_alpha  90.02498
_cell_angle_beta   89.99250
_cell_angle_gamma  120.00922
_cell_volume       156.81009
_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
  Cu1 Cu 0.33333 0.66664 0.86851 1.00000
  Cu2 Cu 0.66667 0.33337 0.13149 1.00000
  In1 In 0.33334 0.66669 0.35961 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.66666 0.33331 0.64039 1.00000
  H1 H 0.83233 0.66464 0.24168 1.00000
  H2 H 0.83239 0.16755 0.24139 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16761 0.83245 0.75861 1.00000
  H5 H 0.66480 0.83244 0.75856 1.00000
  H6 H 0.33520 0.16756 0.24144 1.00000
  H7 H 0.16767 0.33536 0.75832 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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