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CuHI2

Alexandria ALEX

Alex-ID: agm005653613 · Space group: P-1 (#2)

Basic Information

Formula
CuHI2
Alex-ID
agm005653613
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.11
ų
Cell a
4.3598
Å
Cell b
16.2977
Å
Cell c
4.2995
Å
α angle
99.60
°
β angle
121.65
°
γ angle
87.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHI2
Cu
2.00 · 25.0%
H
2.00 · 25.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-21.4467
eV
Raw total energy
-21.4467
eV

Electronic Structure

Indirect band gap
1.8048
eV
Direct band gap
1.8048
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8980_spg2

Decomposition

H6I I Cu3I4

Computed at

2023-07-10 22:12:59.014510

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: agm005653613).

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 agm005653613
data_agm005653613
_cell_length_a     4.35976
_cell_length_b     16.29773
_cell_length_c     4.29948
_cell_angle_alpha  99.60226
_cell_angle_beta   121.65341
_cell_angle_gamma  87.29352
_cell_volume       256.11095
_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 0.22334 0.04737 0.32508 1.00000
  Cu2 Cu 0.77666 0.95263 0.67492 1.00000
  H1 H 0.42342 0.33183 0.83503 1.00000
  H2 H 0.57658 0.66817 0.16497 1.00000
  I1 I 0.10497 0.88648 0.29196 1.00000
  I2 I 0.35567 0.62780 0.72502 1.00000
  I3 I 0.64433 0.37220 0.27498 1.00000
  I4 I 0.89503 0.11352 0.70804 1.00000
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