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Hg2As

Alexandria ALEX

Alex-ID: agm005508782 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hg2As
Alex-ID
agm005508782
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
327.84
ų
Cell a
6.4384
Å
Cell b
6.4384
Å
Cell c
9.1323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2As
As
4.00 · 33.3%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4348
eV/atom
Formation energy
0.4348
eV/atom
Corrected total energy
-16.2680
eV
Raw total energy
-16.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
3.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1960_spg194

Decomposition

As Hg

Computed at

2023-03-21 06:41:36

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: agm005508782).

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 agm005508782
data_agm005508782
_cell_length_a     6.43840
_cell_length_b     6.43840
_cell_length_c     9.13229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       327.84342
_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
  As1 As 0.33333 0.66667 0.97390 1.00000
  As2 As 0.66667 0.33333 0.47390 1.00000
  As3 As 0.66667 0.33333 0.02610 1.00000
  As4 As 0.33333 0.66667 0.52610 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.83236 0.66472 0.25000 1.00000
  Hg4 Hg 0.16764 0.33528 0.75000 1.00000
  Hg5 Hg 0.33528 0.16764 0.25000 1.00000
  Hg6 Hg 0.83236 0.16764 0.25000 1.00000
  Hg7 Hg 0.16764 0.83236 0.75000 1.00000
  Hg8 Hg 0.66472 0.83236 0.75000 1.00000
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