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Ac2Sm(AgHg4)3

Alexandria ALEX

Alex-ID: agm004501616 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Sm(AgHg4)3
Alex-ID
agm004501616
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
579.64
ų
Cell a
9.5194
Å
Cell b
9.5194
Å
Cell c
9.5194
Å
α angle
57.83
°
β angle
57.83
°
γ angle
57.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm(AgHg4)3
Ac
2.00 · 11.1%
Sm
1.00 · 5.6%
Ag
3.00 · 16.7%
Hg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3411
eV/atom
Formation energy
0.1018
eV/atom
Corrected total energy
-23.9923
eV
Raw total energy
-23.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_105_spg166

Decomposition

SmHg3 AcHg3 Hg Ag

Computed at

2022-06-18 07:07:01.666193

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: agm004501616).

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 agm004501616
data_agm004501616
_cell_length_a     9.51938
_cell_length_b     9.51938
_cell_length_c     9.51938
_cell_angle_alpha  57.83384
_cell_angle_beta   57.83384
_cell_angle_gamma  57.83384
_cell_volume       579.63707
_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 0.61323 0.61323 0.61323 1.00000
  Ac2 Ac 0.38677 0.38677 0.38677 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.36885 0.36885 0.86988 1.00000
  Hg2 Hg 0.85948 0.85948 0.41656 1.00000
  Hg3 Hg 0.41656 0.85948 0.85948 1.00000
  Hg4 Hg 0.86988 0.36885 0.36885 1.00000
  Hg5 Hg 0.85948 0.41656 0.85948 1.00000
  Hg6 Hg 0.36885 0.86988 0.36885 1.00000
  Hg7 Hg 0.63115 0.63115 0.13012 1.00000
  Hg8 Hg 0.14052 0.14052 0.58344 1.00000
  Hg9 Hg 0.58344 0.14052 0.14052 1.00000
  Hg10 Hg 0.13012 0.63115 0.63115 1.00000
  Hg11 Hg 0.14052 0.58344 0.14052 1.00000
  Hg12 Hg 0.63115 0.13012 0.63115 1.00000
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