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Mg2Hg2AsO6

Alexandria ALEX

Alex-ID: agm004581925 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2Hg2AsO6
Alex-ID
agm004581925
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.92
ų
Cell a
5.3250
Å
Cell b
5.3250
Å
Cell c
6.3037
Å
α angle
88.25
°
β angle
88.25
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Hg2AsO6
Mg
2.00 · 18.2%
Hg
2.00 · 18.2%
As
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-1.7731
eV/atom
Corrected total energy
-57.8139
eV
Raw total energy
-53.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_715_spg12

Decomposition

Mg17(As3O16)2 HgO Mg3(AsO4)2 Hg

Computed at

2022-06-24 15:43:39.196723

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: agm004581925).

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 agm004581925
data_agm004581925
_cell_length_a     5.32496
_cell_length_b     5.32496
_cell_length_c     6.30374
_cell_angle_alpha  88.25128
_cell_angle_beta   88.25128
_cell_angle_gamma  120.37623
_cell_volume       153.91553
_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
  Mg1 Mg 0.33846 0.66154 0.50000 1.00000
  Mg2 Mg 0.66154 0.33846 0.50000 1.00000
  Hg1 Hg 0.83428 0.16572 0.00000 1.00000
  Hg2 Hg 0.16572 0.83428 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69878 0.69878 0.65464 1.00000
  O2 O 0.98265 0.29086 0.66453 1.00000
  O3 O 0.30122 0.30122 0.34536 1.00000
  O4 O 0.29086 0.98265 0.66453 1.00000
  O5 O 0.01735 0.70914 0.33547 1.00000
  O6 O 0.70914 0.01735 0.33547 1.00000
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