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Hg

Alexandria ALEX

Alex-ID: agm085770019 · Space group: P6/mmm (#191)

Basic Information

Formula
Hg
Alex-ID
agm085770019
Elements
1
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
325.46
ų
Cell a
6.5739
Å
Cell b
6.5739
Å
Cell c
8.6959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
9.00 · 100.0%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-2.3685
eV
Raw total energy
-2.3685
eV

Electronic Structure

Indirect band gap
0.2868
eV
Direct band gap
0.5985
eV
DOS at Fermi level
0.3021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1123_spg191

Decomposition

Hg

Computed at

2025-02-23 02:39:10

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: agm085770019).

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 agm085770019
data_agm085770019
_cell_length_a     6.57391
_cell_length_b     6.57391
_cell_length_c     8.69594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       325.45799
_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 0.33333 0.66667 0.81972 1.00000
  Hg2 Hg 0.66667 0.33333 0.18028 1.00000
  Hg3 Hg 0.66667 0.33333 0.81972 1.00000
  Hg4 Hg 0.33333 0.66667 0.18028 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
  Hg6 Hg 0.50000 0.00000 0.50000 1.00000
  Hg7 Hg 0.50000 0.50000 0.50000 1.00000
  Hg8 Hg 0.00000 0.00000 0.00000 1.00000
  Hg9 Hg 0.00000 0.00000 0.50000 1.00000
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