Navigation

HEAS Data Platform · Materials Science Database

Hg3Mo

Alexandria ALEX

Alex-ID: agm005495314 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg3Mo
Alex-ID
agm005495314
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.20
ų
Cell a
9.6065
Å
Cell b
9.6065
Å
Cell c
9.6065
Å
α angle
154.66
°
β angle
154.66
°
γ angle
36.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Mo
Hg
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6642
eV/atom
Formation energy
0.6642
eV/atom
Corrected total energy
-18.5146
eV
Raw total energy
-18.5146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.4657
Total magnetisation
0.2825
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mo Hg

Computed at

2023-03-19 02:35:59.298904

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: agm005495314).

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 agm005495314
data_agm005495314
_cell_length_a     9.60647
_cell_length_b     9.60647
_cell_length_c     9.60647
_cell_angle_alpha  154.65862
_cell_angle_beta   154.65862
_cell_angle_gamma  36.14301
_cell_volume       162.19768
_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 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.12788 0.12788 0.00000 1.00000
  Hg3 Hg 0.87212 0.87212 0.00000 1.00000
  Hg4 Hg 0.75000 0.25000 0.50000 1.00000
  Hg5 Hg 0.25000 0.75000 0.50000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.38682 0.38682 0.00000 1.00000
  Mo2 Mo 0.61318 0.61318 0.00000 1.00000
Get direct link