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Ga2CuHgI8

Alexandria ALEX

Alex-ID: agm004875791 · Space group: C2/m (#12)

Basic Information

Formula
Ga2CuHgI8
Alex-ID
agm004875791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
581.34
ų
Cell a
7.7134
Å
Cell b
8.7802
Å
Cell c
10.7062
Å
α angle
66.28
°
β angle
68.89
°
γ angle
63.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CuHgI8
Ga
2.00 · 16.7%
Cu
1.00 · 8.3%
Hg
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.2712
eV/atom
Corrected total energy
-26.2352
eV
Raw total energy
-26.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
5.6194
Total magnetisation
0.2452
μB

Additional Information

Prototype ID

ABC2D8_514_spg12

Decomposition

Ga2CuI7 HgI

Computed at

2022-12-21 08:43:57.896536

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: agm004875791).

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 agm004875791
data_agm004875791
_cell_length_a     7.71336
_cell_length_b     8.78025
_cell_length_c     10.70620
_cell_angle_alpha  66.28377
_cell_angle_beta   68.88576
_cell_angle_gamma  63.94427
_cell_volume       581.33535
_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
  Ga1 Ga 0.31728 0.22185 0.14358 1.00000
  Ga2 Ga 0.68272 0.77815 0.85642 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  I1 I 0.84666 0.66340 0.64328 1.00000
  I2 I 0.67081 0.56148 0.09691 1.00000
  I3 I 0.15334 0.33660 0.35672 1.00000
  I4 I 0.32919 0.43852 0.90309 1.00000
  I5 I 0.67238 0.98983 0.19746 1.00000
  I6 I 0.32762 0.01017 0.80254 1.00000
  I7 I 0.14033 0.98983 0.19746 1.00000
  I8 I 0.85967 0.01017 0.80254 1.00000
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