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K3HgAs2

Alexandria ALEX

Alex-ID: agm005677614 · Space group: Ibam (#72)

Basic Information

Formula
K3HgAs2
Alex-ID
agm005677614
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
429.84
ų
Cell a
7.9965
Å
Cell b
7.8551
Å
Cell c
8.8454
Å
α angle
116.36
°
β angle
116.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HgAs2
K
6.00 · 50.0%
Hg
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-28.9682
eV
Raw total energy
-28.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9675
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

KHgAs K4HgAs2 KAs

Computed at

2023-08-18 23:07:47.790877

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: agm005677614).

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 agm005677614
data_agm005677614
_cell_length_a     7.99653
_cell_length_b     7.85508
_cell_length_c     8.84538
_cell_angle_alpha  116.36078
_cell_angle_beta   116.87319
_cell_angle_gamma  90.00000
_cell_volume       429.84323
_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 0.36927 0.67857 0.35714 1.00000
  K2 K 0.63073 0.32143 0.64286 1.00000
  K3 K 0.01212 0.82143 0.64286 1.00000
  K4 K 0.98788 0.17857 0.35714 1.00000
  K5 K 0.50000 0.75000 0.00000 1.00000
  K6 K 0.50000 0.25000 0.00000 1.00000
  Hg1 Hg 0.00000 0.25000 0.00000 1.00000
  Hg2 Hg 0.00000 0.75000 0.00000 1.00000
  As1 As 0.27967 0.08586 0.17172 1.00000
  As2 As 0.72033 0.91414 0.82828 1.00000
  As3 As 0.10795 0.41414 0.82828 1.00000
  As4 As 0.89205 0.58586 0.17172 1.00000
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