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Sr2AcHg6

Alexandria ALEX

Alex-ID: agm017488152 · Space group: R-3m (#166)

Basic Information

Formula
Sr2AcHg6
Alex-ID
agm017488152
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.51
ų
Cell a
6.4366
Å
Cell b
6.4366
Å
Cell c
6.4366
Å
α angle
86.86
°
β angle
86.86
°
γ angle
86.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AcHg6
Sr
2.00 · 22.2%
Ac
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4443
eV/atom
Corrected total energy
-13.6518
eV
Raw total energy
-13.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

SrAcHg4 SrHg2

Computed at

2024-11-09 01:08:29.424981

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: agm017488152).

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 agm017488152
data_agm017488152
_cell_length_a     6.43664
_cell_length_b     6.43664
_cell_length_c     6.43664
_cell_angle_alpha  86.85935
_cell_angle_beta   86.85935
_cell_angle_gamma  86.85935
_cell_volume       265.51230
_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
  Sr1 Sr 0.66428 0.66428 0.66428 1.00000
  Sr2 Sr 0.33572 0.33572 0.33572 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.16675 0.50000 0.83325 1.00000
  Hg2 Hg 0.83325 0.16675 0.50000 1.00000
  Hg3 Hg 0.83325 0.50000 0.16675 1.00000
  Hg4 Hg 0.50000 0.16675 0.83325 1.00000
  Hg5 Hg 0.16675 0.83325 0.50000 1.00000
  Hg6 Hg 0.50000 0.83325 0.16675 1.00000
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