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CuHg2I5

Alexandria ALEX

Alex-ID: agm002014369 · Space group: Cm (#8)

Basic Information

Formula
CuHg2I5
Alex-ID
agm002014369
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
346.39
ų
Cell a
11.4865
Å
Cell b
4.4466
Å
Cell c
7.8564
Å
α angle
73.53
°
β angle
115.40
°
γ angle
101.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHg2I5
I
5.00 · 62.5%
Hg
2.00 · 25.0%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.2323
eV/atom
Corrected total energy
-14.4908
eV
Raw total energy
-14.4908
eV

Electronic Structure

Indirect band gap
0.7561
eV
Direct band gap
0.7561
eV
DOS at Fermi level
-0.0648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1132_spg8

Decomposition

HgI2 Cu Cu3I4

Computed at

2021-09-16 20:55:16

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: agm002014369).

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 agm002014369
data_agm002014369
_cell_length_a     11.48646
_cell_length_b     4.44658
_cell_length_c     7.85638
_cell_angle_alpha  73.52974
_cell_angle_beta   115.40187
_cell_angle_gamma  101.17003
_cell_volume       346.39450
_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 0.97749 0.44708 0.43277 1.00000
  I2 I 0.58922 0.82336 0.29308 1.00000
  I3 I 0.16576 0.73679 0.04175 1.00000
  I4 I 0.32894 0.05482 0.56821 1.00000
  I5 I 0.77548 0.11381 0.89785 1.00000
  Hg1 Hg 0.00100 0.26847 0.81406 1.00000
  Hg2 Hg 0.57006 0.20001 0.52025 1.00000
  Cu1 Cu 0.19993 0.56930 0.41043 1.00000
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