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AcCd2(InHg)2

Alexandria ALEX

Alex-ID: agm024104436 · Space group: R-3m (#166)

Basic Information

Formula
AcCd2(InHg)2
Alex-ID
agm024104436
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.95
ų
Cell a
9.1973
Å
Cell b
9.1973
Å
Cell c
9.1973
Å
α angle
32.07
°
β angle
32.07
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCd2(InHg)2
Ac
1.00 · 14.3%
Cd
2.00 · 28.6%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-13.7313
eV
Raw total energy
-13.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

CdIn6 AcCd11 AcInHg2 Hg

Computed at

2025-04-30 13:26:10

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: agm024104436).

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 agm024104436
data_agm024104436
_cell_length_a     9.19734
_cell_length_b     9.19734
_cell_length_c     9.19734
_cell_angle_alpha  32.07481
_cell_angle_beta   32.07481
_cell_angle_gamma  32.07481
_cell_volume       194.95031
_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 0.86279 0.86279 0.86279 1.00000
  Cd2 Cd 0.13721 0.13721 0.13721 1.00000
  In1 In 0.25033 0.25033 0.25033 1.00000
  In2 In 0.74967 0.74967 0.74967 1.00000
  Hg1 Hg 0.39743 0.39743 0.39743 1.00000
  Hg2 Hg 0.60257 0.60257 0.60257 1.00000
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