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KHgPO4

Alexandria ALEX

Alex-ID: agm086992448 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KHgPO4
Alex-ID
agm086992448
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
479.04
ų
Cell a
5.8531
Å
Cell b
9.3139
Å
Cell c
10.0046
Å
α angle
90.00
°
β angle
118.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgPO4
K
4.00 · 14.3%
Hg
4.00 · 14.3%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1339
eV/atom
Corrected total energy
-166.5718
eV
Raw total energy
-155.3352
eV

Electronic Structure

Indirect band gap
2.1646
eV
Direct band gap
2.1709
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD4_164_spg62

Decomposition

KHgPO4

Computed at

2025-03-22 09:33:08

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: agm086992448).

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 agm086992448
data_agm086992448
_cell_length_a     5.85310
_cell_length_b     9.31388
_cell_length_c     10.00456
_cell_angle_alpha  90.00000
_cell_angle_beta   118.55803
_cell_angle_gamma  90.00000
_cell_volume       479.04266
_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 0.37537 0.01418 0.64638 1.00000
  K2 K 0.62463 0.51418 0.85362 1.00000
  K3 K 0.62463 0.98582 0.35362 1.00000
  K4 K 0.37537 0.48582 0.14638 1.00000
  Hg1 Hg 0.11991 0.34555 0.38678 1.00000
  Hg2 Hg 0.88009 0.84555 0.11322 1.00000
  Hg3 Hg 0.11991 0.15445 0.88678 1.00000
  Hg4 Hg 0.88009 0.65445 0.61322 1.00000
  P1 P 0.75268 0.19943 0.04097 1.00000
  P2 P 0.24732 0.69943 0.45903 1.00000
  P3 P 0.75268 0.30057 0.54097 1.00000
  P4 P 0.24732 0.80057 0.95903 1.00000
  O1 O 0.95809 0.32040 0.10902 1.00000
  O2 O 0.21749 0.58395 0.34152 1.00000
  O3 O 0.04191 0.82040 0.39098 1.00000
  O4 O 0.78251 0.08395 0.15848 1.00000
  O5 O 0.78251 0.41605 0.65848 1.00000
  O6 O 0.04191 0.67960 0.89098 1.00000
  O7 O 0.21749 0.91605 0.84152 1.00000
  O8 O 0.95809 0.17960 0.60902 1.00000
  O9 O 0.76322 0.37182 0.40048 1.00000
  O10 O 0.23678 0.87182 0.09953 1.00000
  O11 O 0.52172 0.72300 0.02505 1.00000
  O12 O 0.47828 0.22300 0.47495 1.00000
  O13 O 0.76322 0.12818 0.90048 1.00000
  O14 O 0.23678 0.62818 0.59952 1.00000
  O15 O 0.52172 0.77700 0.52505 1.00000
  O16 O 0.47828 0.27700 0.97495 1.00000
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