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Hg2Mo3

Alexandria ALEX

Alex-ID: agm005411971 · Space group: R-3m (#166)

Basic Information

Formula
Hg2Mo3
Alex-ID
agm005411971
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.87
ų
Cell a
11.6726
Å
Cell b
11.6726
Å
Cell c
11.6726
Å
α angle
15.01
°
β angle
15.01
°
γ angle
15.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Mo3
Hg
2.00 · 40.0%
Mo
3.00 · 60.0%

Energy & Stability

Energy above hull
0.6043
eV/atom
Formation energy
0.6043
eV/atom
Corrected total energy
-30.1939
eV
Raw total energy
-30.1939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
5.6290
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Mo Hg

Computed at

2023-03-17 18:22:39.707139

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: agm005411971).

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 agm005411971
data_agm005411971
_cell_length_a     11.67256
_cell_length_b     11.67256
_cell_length_c     11.67256
_cell_angle_alpha  15.00635
_cell_angle_beta   15.00635
_cell_angle_gamma  15.00635
_cell_volume       92.86588
_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 0.59836 0.59836 0.59836 1.00000
  Hg2 Hg 0.40164 0.40164 0.40164 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.80782 0.80782 0.80782 1.00000
  Mo3 Mo 0.19218 0.19218 0.19218 1.00000
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