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K3Hg5As2

Alexandria ALEX

Alex-ID: agm003344697 · Space group: Ibam (#72)

Basic Information

Formula
K3Hg5As2
Alex-ID
agm003344697
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
638.81
ų
Cell a
7.1308
Å
Cell b
10.3630
Å
Cell c
10.3630
Å
α angle
66.19
°
β angle
69.88
°
γ angle
69.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hg5As2
K
6.00 · 30.0%
Hg
10.00 · 50.0%
As
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-32.7827
eV
Raw total energy
-32.7827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
5.6045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

K2Hg7 KHgAs KHg2

Computed at

2022-01-30 20:52:19.567327

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: agm003344697).

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 agm003344697
data_agm003344697
_cell_length_a     7.13080
_cell_length_b     10.36296
_cell_length_c     10.36296
_cell_angle_alpha  66.19271
_cell_angle_beta   69.87608
_cell_angle_gamma  69.87606
_cell_volume       638.81081
_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 0.25000 0.00000 0.00000 1.00000
  K2 K 0.75000 0.00000 0.00000 1.00000
  K3 K 0.35401 0.42748 0.86451 1.00000
  K4 K 0.64599 0.57252 0.13549 1.00000
  K5 K 0.85401 0.86451 0.42748 1.00000
  K6 K 0.14599 0.13549 0.57252 1.00000
  Hg1 Hg 0.25000 0.50000 0.50000 1.00000
  Hg2 Hg 0.75000 0.50000 0.50000 1.00000
  Hg3 Hg 0.47205 0.77795 0.77795 1.00000
  Hg4 Hg 0.02795 0.22205 0.22205 1.00000
  Hg5 Hg 0.52795 0.22205 0.22205 1.00000
  Hg6 Hg 0.97205 0.77795 0.77795 1.00000
  Hg7 Hg 0.14104 0.46688 0.25103 1.00000
  Hg8 Hg 0.85896 0.53312 0.74897 1.00000
  Hg9 Hg 0.64104 0.25103 0.46688 1.00000
  Hg10 Hg 0.35896 0.74897 0.53312 1.00000
  As1 As 0.14380 0.70855 0.00385 1.00000
  As2 As 0.85620 0.29145 0.99615 1.00000
  As3 As 0.64380 0.00385 0.70855 1.00000
  As4 As 0.35620 0.99615 0.29145 1.00000
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