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Ca8Ag2Hg

Alexandria ALEX

Alex-ID: agm003530262 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Ag2Hg
Alex-ID
agm003530262
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.06
ų
Cell a
5.2502
Å
Cell b
7.5859
Å
Cell c
9.8583
Å
α angle
106.79
°
β angle
105.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ag2Hg
Ca
8.00 · 72.7%
Ag
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.2148
eV/atom
Corrected total energy
-24.4423
eV
Raw total energy
-24.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
9.8179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ca5Ag2Hg Ca

Computed at

2022-03-13 19:48:40.356768

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: agm003530262).

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 agm003530262
data_agm003530262
_cell_length_a     5.25018
_cell_length_b     7.58593
_cell_length_c     9.85832
_cell_angle_alpha  106.79322
_cell_angle_beta   105.44311
_cell_angle_gamma  90.00000
_cell_volume       361.05514
_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 0.40567 0.54274 0.81133 1.00000
  Ca2 Ca 0.66907 0.96702 0.33815 1.00000
  Ca3 Ca 0.79686 0.68360 0.59372 1.00000
  Ca4 Ca 0.96811 0.21324 0.93621 1.00000
  Ca5 Ca 0.20314 0.31640 0.40628 1.00000
  Ca6 Ca 0.33093 0.03298 0.66185 1.00000
  Ca7 Ca 0.59433 0.45726 0.18867 1.00000
  Ca8 Ca 0.03190 0.78676 0.06379 1.00000
  Ag1 Ag 0.81542 0.29408 0.63084 1.00000
  Ag2 Ag 0.18458 0.70592 0.36916 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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