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Hg

Alexandria ALEX

Alex-ID: agm083575464 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Hg
Alex-ID
agm083575464
Elements
1
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
536.77
ų
Cell a
6.4580
Å
Cell b
8.4245
Å
Cell c
9.8902
Å
α angle
86.10
°
β angle
90.31
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
18.00 · 100.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-5.5047
eV
Raw total energy
-5.5047
eV

Electronic Structure

Indirect band gap
0.2686
eV
Direct band gap
0.7815
eV
DOS at Fermi level
0.0791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_935_spg64

Decomposition

Hg

Computed at

2025-02-24 08:08:17

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: agm083575464).

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 agm083575464
data_agm083575464
_cell_length_a     6.45803
_cell_length_b     8.42447
_cell_length_c     9.89021
_cell_angle_alpha  86.09877
_cell_angle_beta   90.31110
_cell_angle_gamma  89.17536
_cell_volume       536.76856
_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 0.68088 0.28883 0.33463 1.00000
  Hg2 Hg 0.64714 0.23074 0.01198 1.00000
  Hg3 Hg 0.90593 0.63752 0.45045 1.00000
  Hg4 Hg 0.31734 0.51171 0.93153 1.00000
  Hg5 Hg 0.18345 0.21457 0.16030 1.00000
  Hg6 Hg 0.14647 0.26829 0.48548 1.00000
  Hg7 Hg 0.42190 0.86103 0.05383 1.00000
  Hg8 Hg 0.81917 0.99615 0.56911 1.00000
  Hg9 Hg 0.94840 0.37223 0.76412 1.00000
  Hg10 Hg 0.88834 0.56261 0.11089 1.00000
  Hg11 Hg 0.22867 0.77614 0.67022 1.00000
  Hg12 Hg 0.34417 0.57692 0.28238 1.00000
  Hg13 Hg 0.44404 0.12213 0.73851 1.00000
  Hg14 Hg 0.39575 0.94004 0.38853 1.00000
  Hg15 Hg 0.72773 0.72369 0.82381 1.00000
  Hg16 Hg 0.85839 0.92716 0.22223 1.00000
  Hg17 Hg 0.02251 0.00642 0.89938 1.00000
  Hg18 Hg 0.51971 0.48382 0.60260 1.00000
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