K5(Zn2Hg)2

Alexandria ALEX

Alex-ID: agm011908194 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

K5(Zn2Hg)2

Alex-ID

agm011908194

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

839.94

Å³

Cell a

5.0613

Cell b

7.8524

Cell c

21.1338

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(Zn2Hg)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.1765

eV/atom

Formation energy

0.0703

eV/atom

Corrected total energy

-21.1439

Raw total energy

-21.1439

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.7112

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_1261_spg55

Decomposition

K5Hg3 KZn13 K3Hg

Computed at

2024-06-24 11:48:22.196135

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: agm011908194).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011908194
data_agm011908194
_cell_length_a     5.06133
_cell_length_b     7.85245
_cell_length_c     21.13375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.93577
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.06935 0.68805 1.00000
  K4 K 0.50000 0.93065 0.31195 1.00000
  K5 K 0.50000 0.56935 0.81195 1.00000
  K6 K 0.50000 0.43065 0.18805 1.00000
  K7 K 0.50000 0.04019 0.90408 1.00000
  K8 K 0.50000 0.95981 0.09592 1.00000
  K9 K 0.50000 0.54019 0.59592 1.00000
  K10 K 0.50000 0.45981 0.40408 1.00000
  Zn1 Zn 0.00000 0.62939 0.08135 1.00000
  Zn2 Zn 0.00000 0.37061 0.91865 1.00000
  Zn3 Zn 0.00000 0.12939 0.41865 1.00000
  Zn4 Zn 0.00000 0.87061 0.58135 1.00000
  Zn5 Zn 0.00000 0.77623 0.45213 1.00000
  Zn6 Zn 0.00000 0.22377 0.54787 1.00000
  Zn7 Zn 0.00000 0.27623 0.04787 1.00000
  Zn8 Zn 0.00000 0.72377 0.95213 1.00000
  Hg1 Hg 0.00000 0.23070 0.79536 1.00000
  Hg2 Hg 0.00000 0.76930 0.20464 1.00000
  Hg3 Hg 0.00000 0.73070 0.70464 1.00000
  Hg4 Hg 0.00000 0.26930 0.29536 1.00000

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