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Hg

Alexandria ALEX

Alex-ID: agm007757663 · Space group: Immm (#71)

Basic Information

Formula
Hg
Alex-ID
agm007757663
Elements
1
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
426.37
ų
Cell a
11.0651
Å
Cell b
11.0651
Å
Cell c
3.5854
Å
α angle
99.62
°
β angle
99.62
°
γ angle
90.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
14.00 · 100.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
0.0602
eV/atom
Corrected total energy
-4.2104
eV
Raw total energy
-4.2104
eV

Electronic Structure

Indirect band gap
0.2951
eV
Direct band gap
0.8470
eV
DOS at Fermi level
0.2856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_957_spg71

Decomposition

Hg

Computed at

2024-05-09 17:53:38.880507

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: agm007757663).

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 agm007757663
data_agm007757663
_cell_length_a     11.06512
_cell_length_b     11.06512
_cell_length_c     3.58544
_cell_angle_alpha  99.62131
_cell_angle_beta   99.62131
_cell_angle_gamma  90.66386
_cell_volume       426.37432
_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 0.00650 0.25243 0.12810 1.00000
  Hg2 Hg 0.85659 0.50696 0.18342 1.00000
  Hg3 Hg 0.74757 0.99350 0.87190 1.00000
  Hg4 Hg 0.69276 0.69276 0.69789 1.00000
  Hg5 Hg 0.50696 0.85659 0.18342 1.00000
  Hg6 Hg 0.50000 0.50000 0.00000 1.00000
  Hg7 Hg 0.49304 0.14341 0.81658 1.00000
  Hg8 Hg 0.30724 0.30724 0.30211 1.00000
  Hg9 Hg 0.25243 0.00650 0.12810 1.00000
  Hg10 Hg 0.14341 0.49304 0.81658 1.00000
  Hg11 Hg 0.99350 0.74757 0.87190 1.00000
  Hg12 Hg 0.00000 0.00000 0.50000 1.00000
  Hg13 Hg 0.72752 0.27248 0.50000 1.00000
  Hg14 Hg 0.27248 0.72752 0.50000 1.00000
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