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Hg4As5

Alexandria ALEX

Alex-ID: agm005504328 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg4As5
Alex-ID
agm005504328
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.36
ų
Cell a
7.7899
Å
Cell b
7.7899
Å
Cell c
7.7899
Å
α angle
93.01
°
β angle
93.01
°
γ angle
153.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4As5
Hg
4.00 · 44.4%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
0.4160
eV/atom
Corrected total energy
-20.9471
eV
Raw total energy
-20.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8265
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

As Hg

Computed at

2023-03-19 11:50:23.834303

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: agm005504328).

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 agm005504328
data_agm005504328
_cell_length_a     7.78993
_cell_length_b     7.78993
_cell_length_c     7.78993
_cell_angle_alpha  93.01292
_cell_angle_beta   93.01292
_cell_angle_gamma  153.49275
_cell_volume       205.35916
_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 0.68107 0.00000 0.68107 1.00000
  Hg2 Hg 0.31893 0.00000 0.31893 1.00000
  Hg3 Hg 0.00000 0.31893 0.31893 1.00000
  Hg4 Hg 0.00000 0.68107 0.68107 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.68756 0.31244 0.00000 1.00000
  As3 As 0.31244 0.68756 0.00000 1.00000
  As4 As 0.31244 0.31244 0.62489 1.00000
  As5 As 0.68756 0.68756 0.37511 1.00000
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