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Cu3(HI2)2

Alexandria ALEX

Alex-ID: agm005653378 · Space group: P-1 (#2)

Basic Information

Formula
Cu3(HI2)2
Alex-ID
agm005653378
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.76
ų
Cell a
6.4669
Å
Cell b
5.2698
Å
Cell c
13.7048
Å
α angle
76.35
°
β angle
146.59
°
γ angle
95.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(HI2)2
Cu
3.00 · 33.3%
H
2.00 · 22.2%
I
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-24.6561
eV
Raw total energy
-24.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_916_spg2

Decomposition

CuHI H9I Cu3I4

Computed at

2023-06-27 08:49:17.717738

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: agm005653378).

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 agm005653378
data_agm005653378
_cell_length_a     6.46688
_cell_length_b     5.26977
_cell_length_c     13.70477
_cell_angle_alpha  76.35014
_cell_angle_beta   146.59226
_cell_angle_gamma  95.11669
_cell_volume       244.76294
_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 0.49994 0.99999 1.00000
  Cu2 Cu 0.99994 0.99999 0.99998 1.00000
  Cu3 Cu 0.49997 0.50008 1.00000 1.00000
  H1 H 0.17860 0.75810 0.02022 1.00000
  H2 H 0.82137 0.24189 0.97978 1.00000
  I1 I 0.71662 0.23045 0.28485 1.00000
  I2 I 0.09213 0.71529 0.22543 1.00000
  I3 I 0.28342 0.76954 0.71515 1.00000
  I4 I 0.90795 0.28472 0.77461 1.00000
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