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Hg

Alexandria ALEX

Alex-ID: agm025896017 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Hg
Alex-ID
agm025896017
Elements
1
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
577.45
ų
Cell a
8.1789
Å
Cell b
9.1433
Å
Cell c
8.5750
Å
α angle
77.27
°
β angle
74.00
°
γ angle
71.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
19.00 · 100.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-5.7798
eV
Raw total energy
-5.7798
eV

Electronic Structure

Indirect band gap
0.4075
eV
Direct band gap
0.7084
eV
DOS at Fermi level
-0.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_965_spg12

Decomposition

Hg

Computed at

2025-02-07 12:50:36.005165

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: agm025896017).

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 agm025896017
data_agm025896017
_cell_length_a     8.17885
_cell_length_b     9.14327
_cell_length_c     8.57501
_cell_angle_alpha  77.26978
_cell_angle_beta   74.00412
_cell_angle_gamma  71.21334
_cell_volume       577.44766
_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 0.68331 0.71167 0.65967 1.00000
  Hg2 Hg 0.32669 0.02988 0.69685 1.00000
  Hg3 Hg 0.05495 0.66357 0.30696 1.00000
  Hg4 Hg 0.66258 0.32447 0.09834 1.00000
  Hg5 Hg 0.92907 0.27942 0.74265 1.00000
  Hg6 Hg 0.28737 0.70369 0.93177 1.00000
  Hg7 Hg 0.67271 0.92972 0.28658 1.00000
  Hg8 Hg 0.71079 0.10335 0.55367 1.00000
  Hg9 Hg 0.09251 0.56721 0.69716 1.00000
  Hg10 Hg 0.62246 0.69015 0.07004 1.00000
  Hg11 Hg 0.34240 0.76295 0.44037 1.00000
  Hg12 Hg 0.74332 0.47099 0.40049 1.00000
  Hg13 Hg 0.48866 0.38804 0.77388 1.00000
  Hg14 Hg 0.07499 0.40388 0.07367 1.00000
  Hg15 Hg 0.42799 0.08502 0.02792 1.00000
  Hg16 Hg 0.11075 0.12145 0.39691 1.00000
  Hg17 Hg 0.03553 0.02763 0.08502 1.00000
  Hg18 Hg 0.88480 0.89141 0.84757 1.00000
  Hg19 Hg 0.34913 0.34550 0.41049 1.00000
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