Navigation

HEAS Data Platform · Materials Science Database

KHg(AsO3)2

Alexandria ALEX

Alex-ID: agm004976552 · Space group: P-1 (#2)

Basic Information

Formula
KHg(AsO3)2
Alex-ID
agm004976552
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.39
ų
Cell a
6.4787
Å
Cell b
7.6997
Å
Cell c
7.8368
Å
α angle
84.02
°
β angle
72.13
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHg(AsO3)2
K
2.00 · 10.0%
Hg
2.00 · 10.0%
As
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-1.5109
eV/atom
Corrected total energy
-111.2400
eV
Raw total energy
-102.8126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1255
eV
DOS at Fermi level
4.4594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

HgAsO3 KAsO3

Computed at

2022-07-30 14:28:19.601806

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: agm004976552).

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 agm004976552
data_agm004976552
_cell_length_a     6.47866
_cell_length_b     7.69967
_cell_length_c     7.83684
_cell_angle_alpha  84.02120
_cell_angle_beta   72.12712
_cell_angle_gamma  73.33976
_cell_volume       356.38833
_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 0.23600 0.90535 0.13843 1.00000
  K2 K 0.76400 0.09465 0.86157 1.00000
  Hg1 Hg 0.25274 0.27106 0.71555 1.00000
  Hg2 Hg 0.74726 0.72894 0.28445 1.00000
  As1 As 0.32192 0.76281 0.65490 1.00000
  As2 As 0.18966 0.37121 0.20801 1.00000
  As3 As 0.67808 0.23719 0.34510 1.00000
  As4 As 0.81034 0.62879 0.79199 1.00000
  O1 O 0.22184 0.95156 0.78351 1.00000
  O2 O 0.32634 0.24284 0.02432 1.00000
  O3 O 0.77816 0.04844 0.21649 1.00000
  O4 O 0.67366 0.75716 0.97568 1.00000
  O5 O 0.40245 0.82391 0.42600 1.00000
  O6 O 0.09047 0.59926 0.15430 1.00000
  O7 O 0.59755 0.17609 0.57400 1.00000
  O8 O 0.90953 0.40074 0.84570 1.00000
  O9 O 0.03098 0.70314 0.64139 1.00000
  O10 O 0.37241 0.36249 0.34064 1.00000
  O11 O 0.96902 0.29686 0.35861 1.00000
  O12 O 0.62759 0.63751 0.65936 1.00000
Get direct link