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Sc6InHg5

Alexandria ALEX

Alex-ID: agm064089869 · Space group: Immm (#71)

Basic Information

Formula
Sc6InHg5
Alex-ID
agm064089869
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.56
ų
Cell a
8.6416
Å
Cell b
8.6416
Å
Cell c
8.6416
Å
α angle
146.48
°
β angle
131.71
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6InHg5
Sc
6.00 · 50.0%
In
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-47.3699
eV
Raw total energy
-47.3699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.3788
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ScIn ScHg

Computed at

2024-11-01 05:29:25.486075

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: agm064089869).

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 agm064089869
data_agm064089869
_cell_length_a     8.64160
_cell_length_b     8.64160
_cell_length_c     8.64160
_cell_angle_alpha  146.48489
_cell_angle_beta   131.71170
_cell_angle_gamma  60.05800
_cell_volume       263.56253
_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 0.92083 0.66850 0.25233 1.00000
  Sc2 Sc 0.41616 0.66850 0.74767 1.00000
  Sc3 Sc 0.75515 0.00000 0.75515 1.00000
  Sc4 Sc 0.24485 0.00000 0.24485 1.00000
  Sc5 Sc 0.58384 0.33150 0.25233 1.00000
  Sc6 Sc 0.07917 0.33150 0.74767 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.33670 0.83670 0.50000 1.00000
  Hg2 Hg 0.16661 0.16661 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.83339 0.83339 0.00000 1.00000
  Hg5 Hg 0.66330 0.16330 0.50000 1.00000
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