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Ca8Hg3

Alexandria ALEX

Alex-ID: agm047155285 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Hg3
Alex-ID
agm047155285
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.05
ų
Cell a
5.3222
Å
Cell b
7.5764
Å
Cell c
9.8815
Å
α angle
107.66
°
β angle
105.70
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Hg3
Ca
8.00 · 72.7%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.3038
eV/atom
Corrected total energy
-20.4413
eV
Raw total energy
-20.4413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
12.4738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_286_spg12

Decomposition

Ca3Hg Ca2Hg

Computed at

2025-01-17 18:17:54

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: agm047155285).

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 agm047155285
data_agm047155285
_cell_length_a     5.32220
_cell_length_b     7.57642
_cell_length_c     9.88146
_cell_angle_alpha  107.65966
_cell_angle_beta   105.70002
_cell_angle_gamma  89.99242
_cell_volume       364.04877
_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 0.59535 0.45473 0.19061 1.00000
  Ca2 Ca 0.33178 0.03629 0.66408 1.00000
  Ca3 Ca 0.20322 0.31152 0.40607 1.00000
  Ca4 Ca 0.03072 0.78794 0.06125 1.00000
  Ca5 Ca 0.79678 0.68848 0.59393 1.00000
  Ca6 Ca 0.66822 0.96371 0.33592 1.00000
  Ca7 Ca 0.40465 0.54527 0.80939 1.00000
  Ca8 Ca 0.96928 0.21206 0.93875 1.00000
  Hg1 Hg 0.18367 0.70480 0.36595 1.00000
  Hg2 Hg 0.81633 0.29520 0.63405 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
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