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Cu(H2I)6

Alexandria ALEX

Alex-ID: agm006113645 · Space group: R-3 (#148)

Basic Information

Formula
Cu(H2I)6
Alex-ID
agm006113645
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
424.73
ų
Cell a
9.2615
Å
Cell b
9.2734
Å
Cell c
9.2914
Å
α angle
115.60
°
β angle
115.48
°
γ angle
115.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(H2I)6
Cu
1.00 · 5.3%
H
12.00 · 63.2%
I
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.0102
eV/atom
Corrected total energy
-52.5310
eV
Raw total energy
-52.5310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_108_spg148

Decomposition

H6I I Cu3I4

Computed at

2023-07-11 15:26:43.226896

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: agm006113645).

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 agm006113645
data_agm006113645
_cell_length_a     9.26150
_cell_length_b     9.27343
_cell_length_c     9.29135
_cell_angle_alpha  115.60076
_cell_angle_beta   115.47962
_cell_angle_gamma  115.47678
_cell_volume       424.73222
_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 0.99999 0.99999 0.99999 1.00000
  H1 H 0.19407 0.13064 0.31749 1.00000
  H2 H 0.12892 0.31684 0.19234 1.00000
  H3 H 0.31723 0.19333 0.12919 1.00000
  H4 H 0.80593 0.86936 0.68250 1.00000
  H5 H 0.87108 0.68316 0.80766 1.00000
  H6 H 0.68278 0.80668 0.87082 1.00000
  H7 H 0.80832 0.96178 0.74122 1.00000
  H8 H 0.25767 0.19069 0.03699 1.00000
  H9 H 0.03660 0.25764 0.18997 1.00000
  H10 H 0.19168 0.03822 0.25877 1.00000
  H11 H 0.74233 0.80931 0.96301 1.00000
  H12 H 0.96340 0.74235 0.81003 1.00000
  I1 I 0.24886 0.25538 0.74634 1.00000
  I2 I 0.74458 0.25370 0.75117 1.00000
  I3 I 0.25392 0.75133 0.74439 1.00000
  I4 I 0.75114 0.74461 0.25366 1.00000
  I5 I 0.25541 0.74630 0.24883 1.00000
  I6 I 0.74608 0.24867 0.25561 1.00000
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