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HgMo2

Alexandria ALEX

Alex-ID: agm005474071 · Space group: R32 (#155)

Basic Information

Formula
HgMo2
Alex-ID
agm005474071
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
103.08
ų
Cell a
5.5021
Å
Cell b
5.5021
Å
Cell c
5.5021
Å
α angle
54.65
°
β angle
54.65
°
γ angle
54.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgMo2
Hg
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6375
eV/atom
Formation energy
0.6375
eV/atom
Corrected total energy
-40.2212
eV
Raw total energy
-40.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_108_spg71

Decomposition

Mo Hg

Computed at

2023-03-21 14:49:00.202489

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: agm005474071).

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 agm005474071
data_agm005474071
_cell_length_a     5.50210
_cell_length_b     5.50210
_cell_length_c     5.50210
_cell_angle_alpha  54.64506
_cell_angle_beta   54.64506
_cell_angle_gamma  54.64506
_cell_volume       103.08406
_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 0.83412 0.83412 0.83412 1.00000
  Hg2 Hg 0.16588 0.16588 0.16588 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.66070 0.00000 0.33930 1.00000
  Mo3 Mo 0.00000 0.33930 0.66070 1.00000
  Mo4 Mo 0.33930 0.66070 0.00000 1.00000
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