Hg(AsO3)3

Alexandria ALEX

Alex-ID: agm006013391 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Hg(AsO3)3

Alex-ID

agm006013391

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

401.43

Å³

Cell a

7.2732

Cell b

7.2732

Cell c

7.5975

α angle

90.00

β angle

90.00

γ angle

92.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg(AsO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1709

eV/atom

Formation energy

-1.2761

eV/atom

Corrected total energy

-151.0457

Raw total energy

-138.4045

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0607

DOS at Fermi level

8.5368

Total magnetisation

2.1418

μB

Additional Information

Prototype ID

AB3C9_268_spg20

Decomposition

Hg(AsO3)2 HgO5 As2O5

Computed at

2023-08-10 05:27:48.386245

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: agm006013391).

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 agm006013391
data_agm006013391
_cell_length_a     7.27319
_cell_length_b     7.27319
_cell_length_c     7.59751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.78235
_cell_volume       401.42938
_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
  Hg1 Hg 0.70897 0.70897 0.00000 1.00000
  Hg2 Hg 0.29103 0.29103 0.50000 1.00000
  As1 As 0.19914 0.77637 0.03875 1.00000
  As2 As 0.80086 0.22363 0.53875 1.00000
  As3 As 0.77637 0.19914 0.96125 1.00000
  As4 As 0.22363 0.80086 0.46125 1.00000
  As5 As 0.21711 0.21711 0.00000 1.00000
  As6 As 0.78289 0.78289 0.50000 1.00000
  O1 O 0.22321 0.98474 0.91857 1.00000
  O2 O 0.77679 0.01526 0.41857 1.00000
  O3 O 0.98474 0.22321 0.08143 1.00000
  O4 O 0.01526 0.77679 0.58143 1.00000
  O5 O 0.25716 0.34240 0.81668 1.00000
  O6 O 0.74284 0.65760 0.31668 1.00000
  O7 O 0.34240 0.25716 0.18332 1.00000
  O8 O 0.65760 0.74284 0.68332 1.00000
  O9 O 0.33956 0.60717 0.46398 1.00000
  O10 O 0.66044 0.39283 0.96398 1.00000
  O11 O 0.60717 0.33956 0.53602 1.00000
  O12 O 0.39283 0.66044 0.03602 1.00000
  O13 O 0.34891 0.98794 0.53448 1.00000
  O14 O 0.65109 0.01206 0.03448 1.00000
  O15 O 0.98794 0.34891 0.46552 1.00000
  O16 O 0.01206 0.65109 0.96552 1.00000
  O17 O 0.13738 0.86262 0.25000 1.00000
  O18 O 0.86262 0.13738 0.75000 1.00000

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