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Hg

Alexandria ALEX

Alex-ID: agm079146189 · Space group: I4_1/amd (#141)

Basic Information

Formula
Hg
Alex-ID
agm079146189
Elements
1
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
377.19
ų
Cell a
8.1336
Å
Cell b
8.1336
Å
Cell c
8.1336
Å
α angle
120.56
°
β angle
120.56
°
γ angle
89.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
12.00 · 100.0%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
0.0859
eV/atom
Corrected total energy
-3.3002
eV
Raw total energy
-3.3002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4805
eV
DOS at Fermi level
3.8273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1050_spg141

Decomposition

Hg

Computed at

2025-01-09 14:29:28

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: agm079146189).

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 agm079146189
data_agm079146189
_cell_length_a     8.13357
_cell_length_b     8.13357
_cell_length_c     8.13357
_cell_angle_alpha  120.56070
_cell_angle_beta   120.56070
_cell_angle_gamma  89.03156
_cell_volume       377.19362
_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 0.09275 0.89825 0.19450 1.00000
  Hg2 Hg 0.64825 0.95375 0.30550 1.00000
  Hg3 Hg 0.70375 0.89825 0.80550 1.00000
  Hg4 Hg 0.64825 0.34275 0.69450 1.00000
  Hg5 Hg 0.65725 0.35175 0.30550 1.00000
  Hg6 Hg 0.10175 0.90725 0.80550 1.00000
  Hg7 Hg 0.04625 0.35175 0.69450 1.00000
  Hg8 Hg 0.10175 0.29625 0.19450 1.00000
  Hg9 Hg 0.87500 0.62500 0.25000 1.00000
  Hg10 Hg 0.37500 0.62500 0.25000 1.00000
  Hg11 Hg 0.37500 0.62500 0.75000 1.00000
  Hg12 Hg 0.37500 0.12500 0.75000 1.00000
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