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CaAgHg6

Alexandria ALEX

Alex-ID: agm005806077 · Space group: C2/m (#12)

Basic Information

Formula
CaAgHg6
Alex-ID
agm005806077
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.80
ų
Cell a
4.5656
Å
Cell b
5.4975
Å
Cell c
8.9074
Å
α angle
77.01
°
β angle
75.15
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAgHg6
Ca
1.00 · 12.5%
Ag
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.1015
eV/atom
Corrected total energy
-7.8308
eV
Raw total energy
-7.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

CaHg3 Hg Ag

Computed at

2023-07-24 17:26:50.752929

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: agm005806077).

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 agm005806077
data_agm005806077
_cell_length_a     4.56558
_cell_length_b     5.49749
_cell_length_c     8.90740
_cell_angle_alpha  77.00675
_cell_angle_beta   75.15139
_cell_angle_gamma  65.46512
_cell_volume       194.79996
_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 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.24526 0.86394 0.64557 1.00000
  Hg2 Hg 0.50793 0.23196 0.75220 1.00000
  Hg3 Hg 0.25428 0.38101 0.11044 1.00000
  Hg4 Hg 0.49207 0.76804 0.24780 1.00000
  Hg5 Hg 0.75474 0.13606 0.35443 1.00000
  Hg6 Hg 0.74572 0.61899 0.88956 1.00000
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