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HgAs

Alexandria ALEX

Alex-ID: agm005495606 · Space group: P6_3/mmc (#194)

Basic Information

Formula
HgAs
Alex-ID
agm005495606
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
228.56
ų
Cell a
4.9206
Å
Cell b
4.9206
Å
Cell c
10.9006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAs
Hg
4.00 · 50.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
0.2490
eV/atom
Corrected total energy
-18.0501
eV
Raw total energy
-18.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1982
eV
DOS at Fermi level
1.7887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

As Hg

Computed at

2023-03-18 08:27:27.114205

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: agm005495606).

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 agm005495606
data_agm005495606
_cell_length_a     4.92056
_cell_length_b     4.92056
_cell_length_c     10.90058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.56432
_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 0.00000 0.25000 1.00000
  Hg2 Hg 0.00000 0.00000 0.75000 1.00000
  Hg3 Hg 0.33333 0.66667 0.75000 1.00000
  Hg4 Hg 0.66667 0.33333 0.25000 1.00000
  As1 As 0.33333 0.66667 0.99073 1.00000
  As2 As 0.66667 0.33333 0.49073 1.00000
  As3 As 0.66667 0.33333 0.00927 1.00000
  As4 As 0.33333 0.66667 0.50927 1.00000
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