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Hg2Mo3

Alexandria ALEX

Alex-ID: agm005507549 · Space group: Fdd2 (#43)

Basic Information

Formula
Hg2Mo3
Alex-ID
agm005507549
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
184.81
ų
Cell a
8.4007
Å
Cell b
7.3948
Å
Cell c
5.5944
Å
α angle
79.27
°
β angle
59.87
°
γ angle
40.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Mo3
Hg
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6073
eV/atom
Formation energy
0.6073
eV/atom
Corrected total energy
-60.3576
eV
Raw total energy
-60.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
7.1238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mo Hg

Computed at

2023-03-20 11:14:56.988337

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: agm005507549).

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 agm005507549
data_agm005507549
_cell_length_a     8.40074
_cell_length_b     7.39477
_cell_length_c     5.59437
_cell_angle_alpha  79.26797
_cell_angle_beta   59.86623
_cell_angle_gamma  40.86580
_cell_volume       184.80904
_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 0.37980 0.52006 0.22693 1.00000
  Hg2 Hg 0.87320 0.22693 0.52006 1.00000
  Hg3 Hg 0.72994 0.87020 0.37680 1.00000
  Hg4 Hg 0.02307 0.37680 0.87020 1.00000
  Mo1 Mo 0.31736 0.48027 0.78416 1.00000
  Mo2 Mo 0.41821 0.78416 0.48027 1.00000
  Mo3 Mo 0.76973 0.93264 0.83179 1.00000
  Mo4 Mo 0.46584 0.83179 0.93264 1.00000
  Mo5 Mo 0.01143 0.98857 0.98857 1.00000
  Mo6 Mo 0.26143 0.23857 0.23857 1.00000
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