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CuH7I2

Alexandria ALEX

Alex-ID: agm006198601 · Space group: P-1 (#2)

Basic Information

Formula
CuH7I2
Alex-ID
agm006198601
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.32
ų
Cell a
5.0038
Å
Cell b
7.4393
Å
Cell c
11.6194
Å
α angle
138.15
°
β angle
103.15
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH7I2
I
2.00 · 20.0%
H
7.00 · 70.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
0.0762
eV/atom
Corrected total energy
-29.1768
eV
Raw total energy
-29.1768
eV

Electronic Structure

Indirect band gap
1.5785
eV
Direct band gap
1.6310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1246_spg2

Decomposition

CuHI H9I Cu3I4

Computed at

2023-11-08 21:54:48

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: agm006198601).

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 agm006198601
data_agm006198601
_cell_length_a     5.00381
_cell_length_b     7.43932
_cell_length_c     11.61938
_cell_angle_alpha  138.14699
_cell_angle_beta   103.15053
_cell_angle_gamma  105.00176
_cell_volume       211.31729
_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
  I1 I 0.37127 0.79112 0.61758 1.00000
  I2 I 0.57246 0.91797 0.37472 1.00000
  H1 H 0.86340 0.27711 0.07436 1.00000
  H2 H 0.08062 0.43228 0.91775 1.00000
  H3 H 0.51492 0.57546 0.87329 1.00000
  H4 H 0.43114 0.13676 0.11987 1.00000
  H5 H 0.47178 0.85436 0.49620 1.00000
  H6 H 0.32872 0.02843 0.11129 1.00000
  H7 H 0.62603 0.68923 0.88706 1.00000
  Cu1 Cu 0.97205 0.35467 0.99605 1.00000
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