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Hg12Ge5I3

Alexandria ALEX

Alex-ID: agm001817679 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Hg12Ge5I3
Alex-ID
agm001817679
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,995.33
ų
Cell a
15.7286
Å
Cell b
15.7286
Å
Cell c
15.7286
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg12Ge5I3
I
12.00 · 15.0%
Ge
20.00 · 25.0%
Hg
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-118.3806
eV
Raw total energy
-118.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_43_spg230

Decomposition

GeI2 Hg Ge

Computed at

2021-07-23 19:56:32.393012

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: agm001817679).

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 agm001817679
data_agm001817679
_cell_length_a     15.72856
_cell_length_b     15.72856
_cell_length_c     15.72856
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2995.33070
_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 0.75000 0.37500 0.12500 1.00000
  I2 I 0.87500 0.75000 0.12500 1.00000
  I3 I 0.37500 0.75000 0.62500 1.00000
  I4 I 0.25000 0.12500 0.37500 1.00000
  I5 I 0.87500 0.12500 0.25000 1.00000
  I6 I 0.37500 0.62500 0.25000 1.00000
  I7 I 0.62500 0.37500 0.75000 1.00000
  I8 I 0.12500 0.87500 0.75000 1.00000
  I9 I 0.75000 0.87500 0.62500 1.00000
  I10 I 0.62500 0.25000 0.37500 1.00000
  I11 I 0.12500 0.25000 0.87500 1.00000
  I12 I 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.66554 0.10467 0.98844 1.00000
  Hg2 Hg 0.32291 0.48844 0.38378 1.00000
  Hg3 Hg 0.01156 0.39533 0.33446 1.00000
  Hg4 Hg 0.48844 0.16554 0.10467 1.00000
  Hg5 Hg 0.56087 0.66554 0.67709 1.00000
  Hg6 Hg 0.01156 0.61622 0.17709 1.00000
  Hg7 Hg 0.32291 0.83446 0.43913 1.00000
  Hg8 Hg 0.11622 0.93913 0.10467 1.00000
  Hg9 Hg 0.61622 0.01156 0.67709 1.00000
  Hg10 Hg 0.66554 0.56087 0.17709 1.00000
  Hg11 Hg 0.83446 0.51156 0.39533 1.00000
  Hg12 Hg 0.82291 0.88378 0.98844 1.00000
  Hg13 Hg 0.10467 0.66554 0.48844 1.00000
  Hg14 Hg 0.39533 0.38378 0.06087 1.00000
  Hg15 Hg 0.06087 0.88378 0.39533 1.00000
  Hg16 Hg 0.43913 0.10467 0.61622 1.00000
  Hg17 Hg 0.06087 0.17709 0.16554 1.00000
  Hg18 Hg 0.51156 0.67709 0.11622 1.00000
  Hg19 Hg 0.82291 0.93913 0.33446 1.00000
  Hg20 Hg 0.10467 0.43913 0.11622 1.00000
  Hg21 Hg 0.39533 0.01156 0.83446 1.00000
  Hg22 Hg 0.61622 0.60467 0.43913 1.00000
  Hg23 Hg 0.88378 0.82291 0.48844 1.00000
  Hg24 Hg 0.83446 0.32291 0.93913 1.00000
  Hg25 Hg 0.38378 0.39533 0.56087 1.00000
  Hg26 Hg 0.11622 0.17709 0.51156 1.00000
  Hg27 Hg 0.16554 0.67709 0.06087 1.00000
  Hg28 Hg 0.17709 0.06087 0.66554 1.00000
  Hg29 Hg 0.60467 0.98844 0.16554 1.00000
  Hg30 Hg 0.89533 0.56087 0.88378 1.00000
  Hg31 Hg 0.48844 0.32291 0.88378 1.00000
  Hg32 Hg 0.56087 0.89533 0.38378 1.00000
  Hg33 Hg 0.93913 0.82291 0.83446 1.00000
  Hg34 Hg 0.93913 0.11622 0.60467 1.00000
  Hg35 Hg 0.89533 0.33446 0.51156 1.00000
  Hg36 Hg 0.17709 0.11622 0.01156 1.00000
  Hg37 Hg 0.60467 0.61622 0.93913 1.00000
  Hg38 Hg 0.38378 0.98844 0.32291 1.00000
  Hg39 Hg 0.33446 0.43913 0.82291 1.00000
  Hg40 Hg 0.16554 0.48844 0.60467 1.00000
  Hg41 Hg 0.88378 0.06087 0.89533 1.00000
  Hg42 Hg 0.67709 0.16554 0.56087 1.00000
  Hg43 Hg 0.51156 0.83446 0.89533 1.00000
  Hg44 Hg 0.98844 0.38378 0.82291 1.00000
  Hg45 Hg 0.43913 0.33446 0.32291 1.00000
  Hg46 Hg 0.98844 0.60467 0.66554 1.00000
  Hg47 Hg 0.67709 0.51156 0.61622 1.00000
  Hg48 Hg 0.33446 0.89533 0.01156 1.00000
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