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Y3Ga7Hg2

Alexandria ALEX

Alex-ID: agm024996885 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ga7Hg2
Alex-ID
agm024996885
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.23
ų
Cell a
5.5626
Å
Cell b
5.5626
Å
Cell c
10.0114
Å
α angle
71.71
°
β angle
108.29
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga7Hg2
Y
3.00 · 25.0%
Ga
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.3542
eV/atom
Corrected total energy
-45.5669
eV
Raw total energy
-45.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1756
eV
DOS at Fermi level
5.5791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

YGa3 YGa2 Hg

Computed at

2025-05-16 08:31:42

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: agm024996885).

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 agm024996885
data_agm024996885
_cell_length_a     5.56263
_cell_length_b     5.56263
_cell_length_c     10.01137
_cell_angle_alpha  71.70995
_cell_angle_beta   108.29005
_cell_angle_gamma  120.34677
_cell_volume       249.23050
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.86386 0.13614 0.08334 1.00000
  Y3 Y 0.13614 0.86386 0.91666 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.41397 0.58603 0.22965 1.00000
  Ga3 Ga 0.41679 0.07258 0.23116 1.00000
  Ga4 Ga 0.92742 0.58321 0.23116 1.00000
  Ga5 Ga 0.58603 0.41397 0.77035 1.00000
  Ga6 Ga 0.07258 0.41679 0.76884 1.00000
  Ga7 Ga 0.58321 0.92742 0.76884 1.00000
  Hg1 Hg 0.66395 0.33605 0.49123 1.00000
  Hg2 Hg 0.33605 0.66395 0.50877 1.00000
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