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Ca6Si2Hg

Alexandria ALEX

Alex-ID: agm005696315 · Space group: Immm (#71)

Basic Information

Formula
Ca6Si2Hg
Alex-ID
agm005696315
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
533.81
ų
Cell a
8.8633
Å
Cell b
8.8633
Å
Cell c
8.8633
Å
α angle
105.30
°
β angle
112.26
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Si2Hg
Ca
12.00 · 66.7%
Si
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-53.1868
eV
Raw total energy
-53.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
13.0901
Total magnetisation
1.8174
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ca2Si Ca2Hg

Computed at

2023-07-09 13:25:35.593602

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: agm005696315).

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 agm005696315
data_agm005696315
_cell_length_a     8.86326
_cell_length_b     8.86326
_cell_length_c     8.86326
_cell_angle_alpha  105.30437
_cell_angle_beta   112.26365
_cell_angle_gamma  110.92738
_cell_volume       533.80860
_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
  Ca1 Ca 0.45989 0.27722 0.18267 1.00000
  Ca2 Ca 0.54011 0.72278 0.81733 1.00000
  Ca3 Ca 0.90544 0.72278 0.18267 1.00000
  Ca4 Ca 0.09456 0.27722 0.81733 1.00000
  Ca5 Ca 0.20142 0.75601 0.95743 1.00000
  Ca6 Ca 0.79858 0.24399 0.04257 1.00000
  Ca7 Ca 0.79858 0.75601 0.55459 1.00000
  Ca8 Ca 0.20142 0.24399 0.44541 1.00000
  Ca9 Ca 0.30770 0.98259 0.67489 1.00000
  Ca10 Ca 0.69230 0.01741 0.32511 1.00000
  Ca11 Ca 0.69230 0.36718 0.67489 1.00000
  Ca12 Ca 0.30770 0.63282 0.32511 1.00000
  Si1 Si 0.50000 0.38836 0.88836 1.00000
  Si2 Si 0.50000 0.61164 0.11164 1.00000
  Si3 Si 0.36162 0.00000 0.36162 1.00000
  Si4 Si 0.63838 1.00000 0.63838 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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