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Ga2Hg5

Alexandria ALEX

Alex-ID: agm010095091 · Space group: P1 (#1)

Basic Information

Formula
Ga2Hg5
Alex-ID
agm010095091
Elements
2
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
182.85
ų
Cell a
3.2653
Å
Cell b
7.2613
Å
Cell c
8.5868
Å
α angle
82.17
°
β angle
112.44
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Hg5
Ga
2.00 · 28.6%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-7.1886
eV
Raw total energy
-7.1886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1040
eV
DOS at Fermi level
2.1573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_538_spg2

Decomposition

Hg Ga

Computed at

2024-03-04 19:57:48.657279

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: agm010095091).

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 agm010095091
data_agm010095091
_cell_length_a     3.26534
_cell_length_b     7.26135
_cell_length_c     8.58676
_cell_angle_alpha  82.17203
_cell_angle_beta   112.43934
_cell_angle_gamma  103.32433
_cell_volume       182.85404
_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 0.10624 0.34891 0.94717 1.00000
  Ga2 Ga 0.87335 0.60048 0.08406 1.00000
  Hg1 Hg 0.89590 0.16476 0.30966 1.00000
  Hg2 Hg 0.96770 0.96982 0.99772 1.00000
  Hg3 Hg 0.07618 0.90383 0.65482 1.00000
  Hg4 Hg 0.32802 0.37960 0.64817 1.00000
  Hg5 Hg 0.68243 0.63029 0.37706 1.00000
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