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Hg3As4

Alexandria ALEX

Alex-ID: agm005487952 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg3As4
Alex-ID
agm005487952
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.52
ų
Cell a
13.7325
Å
Cell b
13.7325
Å
Cell c
13.7325
Å
α angle
164.56
°
β angle
164.56
°
γ angle
21.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3As4
Hg
3.00 · 42.9%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.1568
eV/atom
Corrected total energy
-18.5831
eV
Raw total energy
-18.5831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
2.0423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

As Hg

Computed at

2023-03-17 22:57:37.045051

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: agm005487952).

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 agm005487952
data_agm005487952
_cell_length_a     13.73249
_cell_length_b     13.73249
_cell_length_c     13.73249
_cell_angle_alpha  164.56022
_cell_angle_beta   164.56022
_cell_angle_gamma  21.90225
_cell_volume       183.51562
_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 0.00000 1.00000
  Hg2 Hg 0.72046 0.72046 0.00000 1.00000
  Hg3 Hg 0.27954 0.27954 0.00000 1.00000
  As1 As 0.90253 0.90253 0.00000 1.00000
  As2 As 0.09747 0.09747 0.00000 1.00000
  As3 As 0.61799 0.61799 0.00000 1.00000
  As4 As 0.38201 0.38201 0.00000 1.00000
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