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Sc8Ga2Hg

Alexandria ALEX

Alex-ID: agm003530752 · Space group: C2/m (#12)

Basic Information

Formula
Sc8Ga2Hg
Alex-ID
agm003530752
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.20
ų
Cell a
4.8060
Å
Cell b
7.6900
Å
Cell c
7.8226
Å
α angle
117.65
°
β angle
107.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ga2Hg
Sc
8.00 · 72.7%
Ga
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.3096
eV/atom
Corrected total energy
-60.4778
eV
Raw total energy
-60.4778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
11.9572
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C8_287_spg12

Decomposition

Sc2Ga Sc2Hg Sc

Computed at

2022-03-17 14:20:59.226021

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: agm003530752).

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 agm003530752
data_agm003530752
_cell_length_a     4.80597
_cell_length_b     7.68996
_cell_length_c     7.82260
_cell_angle_alpha  117.64805
_cell_angle_beta   107.88967
_cell_angle_gamma  90.00000
_cell_volume       240.20215
_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
  Sc1 Sc 0.40026 0.54140 0.80052 1.00000
  Sc2 Sc 0.68298 0.95079 0.36596 1.00000
  Sc3 Sc 0.85311 0.79892 0.70621 1.00000
  Sc4 Sc 0.93923 0.27804 0.87846 1.00000
  Sc5 Sc 0.14689 0.20108 0.29379 1.00000
  Sc6 Sc 0.31702 0.04921 0.63404 1.00000
  Sc7 Sc 0.59974 0.45860 0.19948 1.00000
  Sc8 Sc 0.06077 0.72196 0.12154 1.00000
  Ga1 Ga 0.77986 0.37297 0.55972 1.00000
  Ga2 Ga 0.22014 0.62703 0.44028 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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