Navigation

HEAS Data Platform · Materials Science Database

HgAs5

Alexandria ALEX

Alex-ID: agm005466480 · Space group: Amm2 (#38)

Basic Information

Formula
HgAs5
Alex-ID
agm005466480
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
154.49
ų
Cell a
10.0562
Å
Cell b
10.0562
Å
Cell c
4.4248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAs5
Hg
1.00 · 16.7%
As
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
0.2881
eV/atom
Corrected total energy
-21.8801
eV
Raw total energy
-21.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_99_spg65

Decomposition

As Hg

Computed at

2023-03-18 05:59:14.054025

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: agm005466480).

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 agm005466480
data_agm005466480
_cell_length_a     10.05618
_cell_length_b     10.05618
_cell_length_c     4.42476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.80190
_cell_volume       154.49393
_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 0.17294 0.82706 0.50000 1.00000
  As1 As 0.00723 0.99277 0.00000 1.00000
  As2 As 0.33615 0.66385 0.00000 1.00000
  As3 As 0.59072 0.40928 0.00000 1.00000
  As4 As 0.41182 0.58818 0.50000 1.00000
  As5 As 0.81447 0.18553 0.50000 1.00000
Get direct link