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Cu4H2I5

Alexandria ALEX

Alex-ID: agm005678833 · Space group: P-1 (#2)

Basic Information

Formula
Cu4H2I5
Alex-ID
agm005678833
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.93
ų
Cell a
4.2427
Å
Cell b
8.5650
Å
Cell c
8.8196
Å
α angle
77.04
°
β angle
101.51
°
γ angle
104.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4H2I5
Cu
4.00 · 36.4%
H
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-30.6400
eV
Raw total energy
-30.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_816_spg2

Decomposition

CuHI H9I Cu3I4

Computed at

2023-06-21 16:41:14.167439

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: agm005678833).

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 agm005678833
data_agm005678833
_cell_length_a     4.24271
_cell_length_b     8.56500
_cell_length_c     8.81960
_cell_angle_alpha  77.03862
_cell_angle_beta   101.51243
_cell_angle_gamma  104.44220
_cell_volume       298.93430
_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 0.79665 0.47832 0.24928 1.00000
  Cu2 Cu 0.05747 0.23071 0.93992 1.00000
  Cu3 Cu 0.20335 0.52168 0.75072 1.00000
  Cu4 Cu 0.94253 0.76929 0.06008 1.00000
  H1 H 0.70623 0.59281 0.08295 1.00000
  H2 H 0.29377 0.40719 0.91705 1.00000
  I1 I 0.20263 0.29717 0.23011 1.00000
  I2 I 0.79737 0.70283 0.76989 1.00000
  I3 I 0.05706 0.73200 0.37105 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.94294 0.26800 0.62895 1.00000
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