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Ga2Hg5Ge2

Alexandria ALEX

Alex-ID: agm009115673 · Space group: P-1 (#2)

Basic Information

Formula
Ga2Hg5Ge2
Alex-ID
agm009115673
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
450.21
ų
Cell a
7.9915
Å
Cell b
4.3340
Å
Cell c
14.0215
Å
α angle
110.55
°
β angle
82.43
°
γ angle
95.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Hg5Ge2
Ga
4.00 · 22.2%
Hg
10.00 · 55.6%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
0.1304
eV/atom
Corrected total energy
-31.8482
eV
Raw total energy
-31.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1152
eV
DOS at Fermi level
5.3087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1735_spg2

Decomposition

Ga Hg Ge

Computed at

2024-03-10 17:35:10.981345

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: agm009115673).

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 agm009115673
data_agm009115673
_cell_length_a     7.99155
_cell_length_b     4.33400
_cell_length_c     14.02146
_cell_angle_alpha  110.54906
_cell_angle_beta   82.43392
_cell_angle_gamma  95.31658
_cell_volume       450.21460
_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 0.29667 0.42247 0.04243 1.00000
  Ga2 Ga 0.29682 0.42263 0.54243 1.00000
  Ga3 Ga 0.70333 0.57753 0.95757 1.00000
  Ga4 Ga 0.70318 0.57737 0.45757 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.93459 0.68727 0.17430 1.00000
  Hg4 Hg 0.64918 0.27348 0.75992 1.00000
  Hg5 Hg 0.93452 0.68729 0.67447 1.00000
  Hg6 Hg 0.64917 0.27322 0.25985 1.00000
  Hg7 Hg 0.06541 0.31273 0.82570 1.00000
  Hg8 Hg 0.35082 0.72652 0.24008 1.00000
  Hg9 Hg 0.06548 0.31271 0.32553 1.00000
  Hg10 Hg 0.35083 0.72678 0.74015 1.00000
  Ge1 Ge 0.38549 0.81175 0.44154 1.00000
  Ge2 Ge 0.61451 0.18825 0.55846 1.00000
  Ge3 Ge 0.38544 0.81171 0.94161 1.00000
  Ge4 Ge 0.61456 0.18829 0.05839 1.00000
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