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Hg

Alexandria ALEX

Alex-ID: agm079062955 · Space group: P1 (#1)

Basic Information

Formula
Hg
Alex-ID
agm079062955
Elements
1
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
423.42
ų
Cell a
7.1437
Å
Cell b
6.1269
Å
Cell c
10.8374
Å
α angle
100.79
°
β angle
103.73
°
γ angle
107.03
°

Composition

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

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-4.2573
eV
Raw total energy
-4.2573
eV

Electronic Structure

Indirect band gap
0.0243
eV
Direct band gap
0.4783
eV
DOS at Fermi level
0.4251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_630_spg2

Decomposition

Hg

Computed at

2025-01-09 15:51:32

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: agm079062955).

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 agm079062955
data_agm079062955
_cell_length_a     7.14369
_cell_length_b     6.12691
_cell_length_c     10.83738
_cell_angle_alpha  100.79398
_cell_angle_beta   103.72673
_cell_angle_gamma  107.02871
_cell_volume       423.42012
_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 0.59316 0.61457 0.59257 1.00000
  Hg2 Hg 0.89951 0.97600 0.47795 1.00000
  Hg3 Hg 0.69291 0.28460 0.02808 1.00000
  Hg4 Hg 0.28411 0.80507 0.90678 1.00000
  Hg5 Hg 0.32497 0.27505 0.74947 1.00000
  Hg6 Hg 0.59805 0.76161 0.17706 1.00000
  Hg7 Hg 0.63802 0.31353 0.32020 1.00000
  Hg8 Hg 0.82354 0.27310 0.74977 1.00000
  Hg9 Hg 0.13911 0.31473 0.31886 1.00000
  Hg10 Hg 0.09150 0.61229 0.59185 1.00000
  Hg11 Hg 0.78357 0.80457 0.90738 1.00000
  Hg12 Hg 0.09877 0.76286 0.17619 1.00000
  Hg13 Hg 0.19255 0.28468 0.02605 1.00000
  Hg14 Hg 0.39777 0.97489 0.47780 1.00000
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