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Hg3MoO6

Alexandria ALEX

Alex-ID: agm005994297 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Hg3MoO6
Alex-ID
agm005994297
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
394.73
ų
Cell a
6.3074
Å
Cell b
8.2318
Å
Cell c
8.2316
Å
α angle
112.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3MoO6
Hg
6.00 · 30.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-1.1079
eV/atom
Corrected total energy
-105.4852
eV
Raw total energy
-89.9957
eV

Electronic Structure

Indirect band gap
0.2599
eV
Direct band gap
0.2618
eV
DOS at Fermi level
1.3266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1110_spg36

Decomposition

HgMoO4 HgO

Computed at

2023-09-19 18:58:45

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: agm005994297).

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 agm005994297
data_agm005994297
_cell_length_a     6.30742
_cell_length_b     8.23180
_cell_length_c     8.23160
_cell_angle_alpha  112.54635
_cell_angle_beta   90.00030
_cell_angle_gamma  89.99971
_cell_volume       394.73060
_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 0.50509 0.89289 0.73736 1.00000
  Hg2 Hg 0.00510 0.73736 0.89289 1.00000
  Hg3 Hg 0.59664 0.46145 0.53853 1.00000
  Hg4 Hg 0.09664 0.53855 0.46147 1.00000
  Hg5 Hg 0.00509 0.10711 0.26264 1.00000
  Hg6 Hg 0.50510 0.26264 0.10711 1.00000
  Mo1 Mo 0.94605 0.19458 0.80542 1.00000
  Mo2 Mo 0.44605 0.80542 0.19458 1.00000
  O1 O 0.33629 0.66219 0.68859 1.00000
  O2 O 0.83632 0.68859 0.66219 1.00000
  O3 O 0.98688 0.42320 0.89004 1.00000
  O4 O 0.48689 0.89006 0.42321 1.00000
  O5 O 0.13196 0.09579 0.90421 1.00000
  O6 O 0.65414 0.14902 0.85101 1.00000
  O7 O 0.15414 0.85098 0.14899 1.00000
  O8 O 0.63196 0.90421 0.09579 1.00000
  O9 O 0.98689 0.10994 0.57679 1.00000
  O10 O 0.48688 0.57680 0.10996 1.00000
  O11 O 0.33631 0.31141 0.33781 1.00000
  O12 O 0.83629 0.33781 0.31141 1.00000
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