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Hg

Alexandria ALEX

Alex-ID: agm077903136 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg
Alex-ID
agm077903136
Elements
1
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.42
ų
Cell a
5.5990
Å
Cell b
5.4937
Å
Cell c
6.0898
Å
α angle
109.63
°
β angle
91.81
°
γ angle
123.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg
Hg
5.00 · 100.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-1.4904
eV
Raw total energy
-1.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
0.5293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_941_spg69

Decomposition

Hg

Computed at

2025-04-14 10:44:59

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: agm077903136).

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 agm077903136
data_agm077903136
_cell_length_a     5.59902
_cell_length_b     5.49368
_cell_length_c     6.08983
_cell_angle_alpha  109.63398
_cell_angle_beta   91.81361
_cell_angle_gamma  123.97158
_cell_volume       140.42303
_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 0.89991 0.29979 0.19989 1.00000
  Hg2 Hg 0.10009 0.70021 0.80011 1.00000
  Hg3 Hg 0.70001 0.90010 0.59997 1.00000
  Hg4 Hg 0.29999 0.09990 0.40003 1.00000
  Hg5 Hg 0.50000 0.50000 0.00000 1.00000
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