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K8YHg4

Alexandria ALEX

Alex-ID: agm097383532 · Space group: P1 (#1)

Basic Information

Formula
K8YHg4
Alex-ID
agm097383532
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
608.34
ų
Cell a
4.2848
Å
Cell b
13.6215
Å
Cell c
12.7873
Å
α angle
59.03
°
β angle
80.29
°
γ angle
71.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8YHg4
K
8.00 · 61.5%
Y
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-17.1474
eV
Raw total energy
-17.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

K5Hg3 K3Hg YHg

Computed at

2025-06-21 23:34:07

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: agm097383532).

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 agm097383532
data_agm097383532
_cell_length_a     4.28477
_cell_length_b     13.62152
_cell_length_c     12.78726
_cell_angle_alpha  59.03219
_cell_angle_beta   80.28822
_cell_angle_gamma  71.92956
_cell_volume       608.34254
_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 0.61297 0.05528 0.28247 1.00000
  K2 K 0.65079 0.64879 0.00584 1.00000
  K3 K 0.28610 0.72187 0.59892 1.00000
  K4 K 0.72616 0.23810 0.68687 1.00000
  K5 K 0.91880 0.73463 0.27917 1.00000
  K6 K 0.24614 0.39259 0.35213 1.00000
  K7 K 0.48738 0.37086 0.91215 1.00000
  K8 K 0.49683 0.96109 0.69629 1.00000
  Y1 Y 0.27457 0.02794 0.00601 1.00000
  Hg1 Hg 0.92745 0.90132 0.95096 1.00000
  Hg2 Hg 0.91511 0.31526 0.16831 1.00000
  Hg3 Hg 0.01450 0.48880 0.61277 1.00000
  Hg4 Hg 0.94320 0.14346 0.44811 1.00000
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