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HEAS Data Platform · Materials Science Database

Hg3Mo5O12

Alexandria ALEX

Alex-ID: agm001817892 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Hg3Mo5O12
Alex-ID
agm001817892
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,383.33
ų
Cell a
12.1576
Å
Cell b
12.1576
Å
Cell c
12.1576
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Mo5O12
Hg
12.00 · 15.0%
Mo
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
-1.5789
eV/atom
Corrected total energy
-585.2620
eV
Raw total energy
-480.9320
eV

Electronic Structure

Indirect band gap
1.1014
eV
Direct band gap
1.1014
eV
DOS at Fermi level
-0.0186
Total magnetisation
24.0580
μB

Additional Information

Prototype ID

A3B5C12_43_spg230

Decomposition

Hg2MoO4 MoO2 Hg

Computed at

2021-07-24 14:18:25.759200

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: agm001817892).

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 agm001817892
data_agm001817892
_cell_length_a     12.15763
_cell_length_b     12.15763
_cell_length_c     12.15763
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1383.32758
_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 0.75000 0.37500 0.12500 1.00000
  Hg2 Hg 0.87500 0.75000 0.12500 1.00000
  Hg3 Hg 0.37500 0.75000 0.62500 1.00000
  Hg4 Hg 0.25000 0.12500 0.37500 1.00000
  Hg5 Hg 0.87500 0.12500 0.25000 1.00000
  Hg6 Hg 0.37500 0.62500 0.25000 1.00000
  Hg7 Hg 0.62500 0.37500 0.75000 1.00000
  Hg8 Hg 0.12500 0.87500 0.75000 1.00000
  Hg9 Hg 0.75000 0.87500 0.62500 1.00000
  Hg10 Hg 0.62500 0.25000 0.37500 1.00000
  Hg11 Hg 0.12500 0.25000 0.87500 1.00000
  Hg12 Hg 0.25000 0.62500 0.87500 1.00000
  Mo1 Mo 0.12500 0.37500 0.25000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  Mo4 Mo 0.37500 0.25000 0.12500 1.00000
  Mo5 Mo 0.50000 0.00000 0.50000 1.00000
  Mo6 Mo 0.50000 0.50000 0.00000 1.00000
  Mo7 Mo 0.12500 0.75000 0.37500 1.00000
  Mo8 Mo 0.75000 0.12500 0.87500 1.00000
  Mo9 Mo 0.75000 0.62500 0.37500 1.00000
  Mo10 Mo 0.37500 0.12500 0.75000 1.00000
  Mo11 Mo 0.62500 0.87500 0.25000 1.00000
  Mo12 Mo 0.50000 0.50000 0.50000 1.00000
  Mo13 Mo 0.50000 0.00000 0.00000 1.00000
  Mo14 Mo 0.00000 0.00000 0.50000 1.00000
  Mo15 Mo 0.25000 0.37500 0.62500 1.00000
  Mo16 Mo 0.25000 0.87500 0.12500 1.00000
  Mo17 Mo 0.00000 0.50000 0.50000 1.00000
  Mo18 Mo 0.87500 0.25000 0.62500 1.00000
  Mo19 Mo 0.62500 0.75000 0.87500 1.00000
  Mo20 Mo 0.87500 0.62500 0.75000 1.00000
  O1 O 0.66720 0.09681 0.96984 1.00000
  O2 O 0.30264 0.46984 0.37304 1.00000
  O3 O 0.03016 0.40319 0.33280 1.00000
  O4 O 0.46984 0.16720 0.09681 1.00000
  O5 O 0.57040 0.66720 0.69736 1.00000
  O6 O 0.03016 0.62696 0.19736 1.00000
  O7 O 0.30264 0.83280 0.42960 1.00000
  O8 O 0.12696 0.92960 0.09681 1.00000
  O9 O 0.62696 0.03016 0.69736 1.00000
  O10 O 0.66720 0.57040 0.19736 1.00000
  O11 O 0.83280 0.53016 0.40319 1.00000
  O12 O 0.80264 0.87304 0.96984 1.00000
  O13 O 0.09681 0.66720 0.46984 1.00000
  O14 O 0.40319 0.37304 0.07040 1.00000
  O15 O 0.07040 0.87304 0.40319 1.00000
  O16 O 0.42960 0.09681 0.62696 1.00000
  O17 O 0.07040 0.19736 0.16720 1.00000
  O18 O 0.53016 0.69736 0.12696 1.00000
  O19 O 0.80264 0.92960 0.33280 1.00000
  O20 O 0.09681 0.42960 0.12696 1.00000
  O21 O 0.40319 0.03016 0.83280 1.00000
  O22 O 0.62696 0.59681 0.42960 1.00000
  O23 O 0.87304 0.80264 0.46984 1.00000
  O24 O 0.83280 0.30264 0.92960 1.00000
  O25 O 0.37304 0.40319 0.57040 1.00000
  O26 O 0.12696 0.19736 0.53016 1.00000
  O27 O 0.16720 0.69736 0.07040 1.00000
  O28 O 0.19736 0.07040 0.66720 1.00000
  O29 O 0.59681 0.96984 0.16720 1.00000
  O30 O 0.90319 0.57040 0.87304 1.00000
  O31 O 0.46984 0.30264 0.87304 1.00000
  O32 O 0.57040 0.90319 0.37304 1.00000
  O33 O 0.92960 0.80264 0.83280 1.00000
  O34 O 0.92960 0.12696 0.59681 1.00000
  O35 O 0.90319 0.33280 0.53016 1.00000
  O36 O 0.19736 0.12696 0.03016 1.00000
  O37 O 0.59681 0.62696 0.92960 1.00000
  O38 O 0.37304 0.96984 0.30264 1.00000
  O39 O 0.33280 0.42960 0.80264 1.00000
  O40 O 0.16720 0.46984 0.59681 1.00000
  O41 O 0.87304 0.07040 0.90319 1.00000
  O42 O 0.69736 0.16720 0.57040 1.00000
  O43 O 0.53016 0.83280 0.90319 1.00000
  O44 O 0.96984 0.37304 0.80264 1.00000
  O45 O 0.42960 0.33280 0.30264 1.00000
  O46 O 0.96984 0.59681 0.66720 1.00000
  O47 O 0.69736 0.53016 0.62696 1.00000
  O48 O 0.33280 0.90319 0.03016 1.00000
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