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Ac2ZnCdHg6

Alexandria ALEX

Alex-ID: agm004938567 · Space group: R-3m (#166)

Basic Information

Formula
Ac2ZnCdHg6
Alex-ID
agm004938567
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
549.67
ų
Cell a
7.1546
Å
Cell b
7.1546
Å
Cell c
13.0693
Å
α angle
74.11
°
β angle
74.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ZnCdHg6
Ac
4.00 · 20.0%
Zn
2.00 · 10.0%
Cd
2.00 · 10.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.1753
eV/atom
Corrected total energy
-28.6736
eV
Raw total energy
-28.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.0906
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

AcCdHg3 AcZn13 AcHg3 Hg

Computed at

2022-08-06 05:42:10.229971

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: agm004938567).

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 agm004938567
data_agm004938567
_cell_length_a     7.15457
_cell_length_b     7.15457
_cell_length_c     13.06935
_cell_angle_alpha  74.11451
_cell_angle_beta   74.11451
_cell_angle_gamma  60.00000
_cell_volume       549.66511
_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 0.88933 0.88933 0.33202 1.00000
  Ac2 Ac 0.11067 0.11067 0.66798 1.00000
  Ac3 Ac 0.71851 0.71851 0.84446 1.00000
  Ac4 Ac 0.28149 0.28149 0.15554 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.57433 0.57433 0.27701 1.00000
  Cd2 Cd 0.42567 0.42567 0.72299 1.00000
  Hg1 Hg 0.92400 0.33646 0.40309 1.00000
  Hg2 Hg 0.33646 0.92400 0.40309 1.00000
  Hg3 Hg 0.33646 0.33646 0.40309 1.00000
  Hg4 Hg 0.07600 0.66354 0.59691 1.00000
  Hg5 Hg 0.66354 0.07600 0.59691 1.00000
  Hg6 Hg 0.66354 0.66354 0.59691 1.00000
  Hg7 Hg 0.66451 0.21880 0.89789 1.00000
  Hg8 Hg 0.21880 0.66451 0.89789 1.00000
  Hg9 Hg 0.21880 0.21880 0.89789 1.00000
  Hg10 Hg 0.33549 0.78120 0.10211 1.00000
  Hg11 Hg 0.78120 0.33549 0.10211 1.00000
  Hg12 Hg 0.78120 0.78120 0.10211 1.00000
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