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Ga9CuHg2

Alexandria ALEX

Alex-ID: agm101978280 · Space group: Cm (#8)

Basic Information

Formula
Ga9CuHg2
Alex-ID
agm101978280
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
243.75
ų
Cell a
2.9594
Å
Cell b
9.2332
Å
Cell c
9.2303
Å
α angle
102.47
°
β angle
94.84
°
γ angle
95.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga9CuHg2
Ga
9.00 · 75.0%
Cu
1.00 · 8.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-31.2834
eV
Raw total energy
-31.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0805
eV
DOS at Fermi level
4.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_646_spg1

Decomposition

Ga Ga2Cu Hg

Computed at

2025-05-19 12:39:48

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: agm101978280).

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 agm101978280
data_agm101978280
_cell_length_a     2.95936
_cell_length_b     9.23321
_cell_length_c     9.23035
_cell_angle_alpha  102.46968
_cell_angle_beta   94.84324
_cell_angle_gamma  95.38102
_cell_volume       243.75300
_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 0.74003 0.91670 0.15490 1.00000
  Ga2 Ga 0.96743 0.46320 0.96228 1.00000
  Ga3 Ga 0.83585 0.56557 0.56589 1.00000
  Ga4 Ga 0.45206 0.35176 0.17344 1.00000
  Ga5 Ga 0.74761 0.15546 0.91762 1.00000
  Ga6 Ga 0.46761 0.17444 0.35383 1.00000
  Ga7 Ga 0.54816 0.67676 0.86467 1.00000
  Ga8 Ga 0.96946 0.96114 0.46094 1.00000
  Ga9 Ga 0.55182 0.86760 0.67687 1.00000
  Cu1 Cu 0.17840 0.92714 0.92735 1.00000
  Hg1 Hg 0.76853 0.65683 0.28386 1.00000
  Hg2 Hg 0.77305 0.28340 0.65835 1.00000
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