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Ac2Cd5Hg12

Alexandria ALEX

Alex-ID: agm005677499 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Cd5Hg12
Alex-ID
agm005677499
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
489.05
ų
Cell a
8.0373
Å
Cell b
8.0373
Å
Cell c
8.0373
Å
α angle
77.94
°
β angle
77.94
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cd5Hg12
Ac
2.00 · 10.5%
Cd
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-19.4455
eV
Raw total energy
-19.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

AcCdHg3 AcCd11 Hg

Computed at

2023-06-23 02:56:48.958986

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: agm005677499).

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 agm005677499
data_agm005677499
_cell_length_a     8.03726
_cell_length_b     8.03726
_cell_length_c     8.03726
_cell_angle_alpha  77.94049
_cell_angle_beta   77.94051
_cell_angle_gamma  77.94051
_cell_volume       489.05315
_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 0.68051 0.68051 0.68051 1.00000
  Ac2 Ac 0.31949 0.31949 0.31949 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.89920 0.89920 0.89920 1.00000
  Cd5 Cd 0.10080 0.10080 0.10080 1.00000
  Hg1 Hg 0.29153 0.70847 1.00000 1.00000
  Hg2 Hg 0.70847 0.00000 0.29153 1.00000
  Hg3 Hg 0.00000 0.29153 0.70847 1.00000
  Hg4 Hg 0.70847 0.29153 0.00000 1.00000
  Hg5 Hg 0.29153 1.00000 0.70847 1.00000
  Hg6 Hg 1.00000 0.70847 0.29153 1.00000
  Hg7 Hg 0.37842 0.37842 0.84465 1.00000
  Hg8 Hg 0.37842 0.84465 0.37842 1.00000
  Hg9 Hg 0.84465 0.37842 0.37842 1.00000
  Hg10 Hg 0.62158 0.15535 0.62158 1.00000
  Hg11 Hg 0.62158 0.62158 0.15535 1.00000
  Hg12 Hg 0.15535 0.62158 0.62158 1.00000
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