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CuHI

Alexandria ALEX

Alex-ID: agm080266463 · Space group: P-1 (#2)

Basic Information

Formula
CuHI
Alex-ID
agm080266463
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
581.61
ų
Cell a
7.2737
Å
Cell b
10.6801
Å
Cell c
10.5638
Å
α angle
113.21
°
β angle
110.71
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHI
Cu
6.00 · 33.3%
H
6.00 · 33.3%
I
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.1093
eV/atom
Corrected total energy
-55.6669
eV
Raw total energy
-55.6669
eV

Electronic Structure

Indirect band gap
1.6883
eV
Direct band gap
1.7035
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14717_spg2

Decomposition

CuHI

Computed at

2025-03-10 07:54:28.157495

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: agm080266463).

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 agm080266463
data_agm080266463
_cell_length_a     7.27370
_cell_length_b     10.68009
_cell_length_c     10.56382
_cell_angle_alpha  113.20808
_cell_angle_beta   110.70949
_cell_angle_gamma  110.31876
_cell_volume       581.60907
_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 0.56496 0.99439 0.84661 1.00000
  Cu2 Cu 0.43479 0.00470 0.15270 1.00000
  Cu3 Cu 0.57413 0.85369 0.00388 1.00000
  Cu4 Cu 0.42482 0.14514 0.99512 1.00000
  Cu5 Cu 0.93332 0.14319 0.14110 1.00000
  Cu6 Cu 0.06605 0.85590 0.85827 1.00000
  H1 H 0.06124 0.50930 0.51516 1.00000
  H2 H 0.93752 0.48897 0.48435 1.00000
  H3 H 0.54026 0.00929 0.48564 1.00000
  H4 H 0.46383 0.99825 0.51846 1.00000
  H5 H 0.46294 0.51683 0.99336 1.00000
  H6 H 0.53820 0.48371 0.00785 1.00000
  I1 I 0.86158 0.06952 0.33089 1.00000
  I2 I 0.13786 0.92923 0.66824 1.00000
  I3 I 0.84465 0.31862 0.05245 1.00000
  I4 I 0.15455 0.68037 0.94678 1.00000
  I5 I 0.62259 0.75994 0.76303 1.00000
  I6 I 0.37671 0.23896 0.23611 1.00000
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