Navigation

HEAS Data Platform · Materials Science Database

Hg

Alexandria ALEX

Alex-ID: agm079017997 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hg
Alex-ID
agm079017997
Elements
1
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
314.45
ų
Cell a
3.6051
Å
Cell b
8.3220
Å
Cell c
10.4809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
10.00 · 100.0%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-2.9941
eV
Raw total energy
-2.9941
eV

Electronic Structure

Indirect band gap
0.6228
eV
Direct band gap
0.9451
eV
DOS at Fermi level
-0.0603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_925_spg127

Decomposition

Hg

Computed at

2025-01-09 14:43:52

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: agm079017997).

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 agm079017997
data_agm079017997
_cell_length_a     3.60511
_cell_length_b     8.32201
_cell_length_c     10.48094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.44641
_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 0.00000 0.64088 0.30616 1.00000
  Hg2 Hg 0.00000 0.35912 0.69384 1.00000
  Hg3 Hg 0.00000 0.14088 0.19384 1.00000
  Hg4 Hg 0.00000 0.85912 0.80616 1.00000
  Hg5 Hg 0.50000 0.67344 0.58549 1.00000
  Hg6 Hg 0.50000 0.32656 0.41451 1.00000
  Hg7 Hg 0.50000 0.17344 0.91451 1.00000
  Hg8 Hg 0.50000 0.82656 0.08549 1.00000
  Hg9 Hg 0.00000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.50000 1.00000
Get direct link