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Ac2CdHg4

Alexandria ALEX

Alex-ID: agm006007682 · Space group: R-3m (#166)

Basic Information

Formula
Ac2CdHg4
Alex-ID
agm006007682
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.82
ų
Cell a
5.3737
Å
Cell b
5.3737
Å
Cell c
9.3592
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdHg4
Ac
2.00 · 28.6%
Hg
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.2924
eV/atom
Corrected total energy
-12.6310
eV
Raw total energy
-12.6310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

AcHg2 AcCdHg2

Computed at

2023-09-06 11:00:29

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: agm006007682).

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 agm006007682
data_agm006007682
_cell_length_a     5.37367
_cell_length_b     5.37367
_cell_length_c     9.35923
_cell_angle_alpha  73.31693
_cell_angle_beta   73.31692
_cell_angle_gamma  59.99995
_cell_volume       220.81837
_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
  Ac1 Ac 0.74738 0.74738 0.75785 1.00000
  Ac2 Ac 0.25262 0.25262 0.24215 1.00000
  Hg1 Hg 0.87264 0.87264 0.38208 1.00000
  Hg2 Hg 0.12736 0.12736 0.61792 1.00000
  Hg3 Hg 0.62141 0.62141 0.13578 1.00000
  Hg4 Hg 0.37859 0.37859 0.86422 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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