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K7Ga12Hg

Alexandria ALEX

Alex-ID: agm013205872 · Space group: P-1 (#2)

Basic Information

Formula
K7Ga12Hg
Alex-ID
agm013205872
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
574.98
ų
Cell a
7.1590
Å
Cell b
9.0054
Å
Cell c
9.4717
Å
α angle
73.11
°
β angle
80.63
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Ga12Hg
K
7.00 · 35.0%
Ga
12.00 · 60.0%
Hg
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.0370
eV/atom
Corrected total energy
-45.1689
eV
Raw total energy
-45.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_404_spg2

Decomposition

KGa3 K2Ga3 KHg

Computed at

2024-06-24 11:48:33.688401

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: agm013205872).

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 agm013205872
data_agm013205872
_cell_length_a     7.15903
_cell_length_b     9.00536
_cell_length_c     9.47170
_cell_angle_alpha  73.10584
_cell_angle_beta   80.63051
_cell_angle_gamma  91.19840
_cell_volume       574.98160
_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
  K1 K 0.34485 0.62017 0.03321 1.00000
  K2 K 0.82965 0.89150 0.67774 1.00000
  K3 K 0.09925 0.68430 0.38779 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.90075 0.31570 0.61221 1.00000
  K6 K 0.17035 0.10850 0.32226 1.00000
  K7 K 0.65515 0.37983 0.96679 1.00000
  Ga1 Ga 0.07035 0.59004 0.78696 1.00000
  Ga2 Ga 0.67033 0.18097 0.35821 1.00000
  Ga3 Ga 0.88394 0.69703 0.02827 1.00000
  Ga4 Ga 0.44060 0.10705 0.62636 1.00000
  Ga5 Ga 0.41308 0.39105 0.41146 1.00000
  Ga6 Ga 0.64572 0.64104 0.28297 1.00000
  Ga7 Ga 0.35428 0.35896 0.71703 1.00000
  Ga8 Ga 0.58692 0.60895 0.58854 1.00000
  Ga9 Ga 0.55940 0.89295 0.37364 1.00000
  Ga10 Ga 0.11606 0.30297 0.97173 1.00000
  Ga11 Ga 0.32967 0.81903 0.64179 1.00000
  Ga12 Ga 0.92965 0.40996 0.21304 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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