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K(Sr4Hg3)2

Alexandria ALEX

Alex-ID: agm072989461 · Space group: R-3 (#148)

Basic Information

Formula
K(Sr4Hg3)2
Alex-ID
agm072989461
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
577.88
ų
Cell a
8.8657
Å
Cell b
8.8657
Å
Cell c
8.8657
Å
α angle
68.16
°
β angle
68.16
°
γ angle
68.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Sr4Hg3)2
K
1.00 · 6.7%
Sr
8.00 · 53.3%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.3279
eV/atom
Corrected total energy
-21.7026
eV
Raw total energy
-21.7026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Sr4Hg3 K

Computed at

2024-10-06 15:10:11.269503

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: agm072989461).

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 agm072989461
data_agm072989461
_cell_length_a     8.86573
_cell_length_b     8.86573
_cell_length_c     8.86573
_cell_angle_alpha  68.15597
_cell_angle_beta   68.15597
_cell_angle_gamma  68.15597
_cell_volume       577.88458
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.33073 0.33073 0.33073 1.00000
  Sr2 Sr 0.66927 0.66927 0.66927 1.00000
  Sr3 Sr 0.78512 0.11394 0.42565 1.00000
  Sr4 Sr 0.42565 0.78512 0.11394 1.00000
  Sr5 Sr 0.11394 0.42565 0.78512 1.00000
  Sr6 Sr 0.21488 0.88606 0.57435 1.00000
  Sr7 Sr 0.57435 0.21488 0.88606 1.00000
  Sr8 Sr 0.88606 0.57435 0.21488 1.00000
  Hg1 Hg 0.05622 0.71112 0.40632 1.00000
  Hg2 Hg 0.40632 0.05622 0.71112 1.00000
  Hg3 Hg 0.71112 0.40632 0.05622 1.00000
  Hg4 Hg 0.94378 0.28888 0.59368 1.00000
  Hg5 Hg 0.59368 0.94378 0.28888 1.00000
  Hg6 Hg 0.28888 0.59368 0.94378 1.00000
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