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Hg4GeI3

Alexandria ALEX

Alex-ID: agm003555348 · Space group: Imm2 (#44)

Basic Information

Formula
Hg4GeI3
Alex-ID
agm003555348
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
357.70
ų
Cell a
8.0469
Å
Cell b
8.0469
Å
Cell c
8.0469
Å
α angle
88.17
°
β angle
126.37
°
γ angle
116.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4GeI3
Hg
4.00 · 50.0%
Ge
1.00 · 12.5%
I
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-11.2124
eV
Raw total energy
-11.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_197_spg44

Decomposition

GeI2 Hg HgI

Computed at

2022-03-22 13:35:17.559072

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: agm003555348).

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 agm003555348
data_agm003555348
_cell_length_a     8.04694
_cell_length_b     8.04694
_cell_length_c     8.04694
_cell_angle_alpha  88.16686
_cell_angle_beta   126.37290
_cell_angle_gamma  116.03696
_cell_volume       357.70279
_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
  Hg1 Hg 0.23211 0.65668 0.88879 1.00000
  Hg2 Hg 0.23211 0.34332 0.57543 1.00000
  Hg3 Hg 0.53353 0.22543 0.30809 1.00000
  Hg4 Hg 0.08266 0.77457 0.30809 1.00000
  Ge1 Ge 0.97622 0.50000 0.47622 1.00000
  I1 I 0.54720 0.20401 0.75121 1.00000
  I2 I 0.99996 0.00000 0.99996 1.00000
  I3 I 0.54720 0.79599 0.34320 1.00000
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