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Hg4As3

Alexandria ALEX

Alex-ID: agm005485209 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg4As3
Alex-ID
agm005485209
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.71
ų
Cell a
12.0323
Å
Cell b
12.0323
Å
Cell c
12.0323
Å
α angle
161.70
°
β angle
161.70
°
γ angle
25.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4As3
Hg
4.00 · 57.1%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
0.2507
eV/atom
Corrected total energy
-13.6372
eV
Raw total energy
-13.6372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_118_spg139

Decomposition

As Hg

Computed at

2023-03-17 22:48:52.462914

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: agm005485209).

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 agm005485209
data_agm005485209
_cell_length_a     12.03231
_cell_length_b     12.03231
_cell_length_c     12.03231
_cell_angle_alpha  161.69869
_cell_angle_beta   161.69869
_cell_angle_gamma  25.99444
_cell_volume       171.71151
_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 0.87125 0.87125 0.00000 1.00000
  Hg2 Hg 0.12875 0.12875 0.00000 1.00000
  Hg3 Hg 0.56554 0.56554 0.00000 1.00000
  Hg4 Hg 0.43446 0.43446 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75843 0.75843 0.00000 1.00000
  As3 As 0.24157 0.24157 0.00000 1.00000
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