Navigation

HEAS Data Platform · Materials Science Database

AcCd4Hg7

Alexandria ALEX

Alex-ID: agm003666035 · Space group: C2/m (#12)

Basic Information

Formula
AcCd4Hg7
Alex-ID
agm003666035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.83
ų
Cell a
6.3374
Å
Cell b
8.8652
Å
Cell c
7.1247
Å
α angle
75.51
°
β angle
63.59
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCd4Hg7
Ac
1.00 · 8.3%
Cd
4.00 · 33.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.0166
eV/atom
Corrected total energy
-10.5287
eV
Raw total energy
-10.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

AcCdHg3 AcCd11 Hg

Computed at

2022-04-08 16:36:12.482533

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: agm003666035).

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 agm003666035
data_agm003666035
_cell_length_a     6.33740
_cell_length_b     8.86516
_cell_length_c     7.12469
_cell_angle_alpha  75.50528
_cell_angle_beta   63.59273
_cell_angle_gamma  69.05739
_cell_volume       332.82781
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.51404 0.31062 0.66131 1.00000
  Cd2 Cd 0.48596 0.68938 0.33869 1.00000
  Cd3 Cd 0.74001 0.66766 0.85232 1.00000
  Cd4 Cd 0.25999 0.33234 0.14768 1.00000
  Hg1 Hg 0.75073 0.97465 0.52390 1.00000
  Hg2 Hg 0.24927 0.02535 0.47610 1.00000
  Hg3 Hg 0.00575 0.64841 0.34009 1.00000
  Hg4 Hg 0.99425 0.35159 0.65991 1.00000
  Hg5 Hg 0.27523 0.63689 0.81266 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.72477 0.36311 0.18734 1.00000
Get direct link