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Ca6Ag2Hg

Alexandria ALEX

Alex-ID: agm005644596 · Space group: Immm (#71)

Basic Information

Formula
Ca6Ag2Hg
Alex-ID
agm005644596
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
567.49
ų
Cell a
9.0557
Å
Cell b
9.0557
Å
Cell c
9.0557
Å
α angle
104.00
°
β angle
110.96
°
γ angle
113.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ag2Hg
Ca
12.00 · 66.7%
Ag
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-41.0708
eV
Raw total energy
-41.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
17.4425
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ca5Ag2Hg Ca

Computed at

2023-07-06 13:21:08.471350

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: agm005644596).

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 agm005644596
data_agm005644596
_cell_length_a     9.05575
_cell_length_b     9.05574
_cell_length_c     9.05575
_cell_angle_alpha  104.00232
_cell_angle_beta   110.95761
_cell_angle_gamma  113.60078
_cell_volume       567.48541
_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 0.46047 0.27977 0.18070 1.00000
  Ca2 Ca 0.53953 0.72023 0.81930 1.00000
  Ca3 Ca 0.90094 0.72023 0.18070 1.00000
  Ca4 Ca 0.09906 0.27977 0.81930 1.00000
  Ca5 Ca 0.19423 0.75813 0.95235 1.00000
  Ca6 Ca 0.80577 0.24187 0.04765 1.00000
  Ca7 Ca 0.80577 0.75813 0.56390 1.00000
  Ca8 Ca 0.19423 0.24187 0.43610 1.00000
  Ca9 Ca 0.29528 0.96359 0.66831 1.00000
  Ca10 Ca 0.70472 0.03641 0.33169 1.00000
  Ca11 Ca 0.70472 0.37303 0.66831 1.00000
  Ca12 Ca 0.29528 0.62697 0.33169 1.00000
  Ag1 Ag 0.50000 0.37173 0.87173 1.00000
  Ag2 Ag 0.50000 0.62827 0.12827 1.00000
  Ag3 Ag 0.35028 1.00000 0.35028 1.00000
  Ag4 Ag 0.64972 0.00000 0.64972 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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