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HgAs2

Alexandria ALEX

Alex-ID: agm005481330 · Space group: I4/mcm (#140)

Basic Information

Formula
HgAs2
Alex-ID
agm005481330
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
137.76
ų
Cell a
5.6353
Å
Cell b
5.6353
Å
Cell c
5.6353
Å
α angle
109.35
°
β angle
109.35
°
γ angle
109.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAs2
Hg
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4336
eV/atom
Formation energy
0.4336
eV/atom
Corrected total energy
-16.7185
eV
Raw total energy
-16.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
2.6949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_171_spg140

Decomposition

As Hg

Computed at

2023-03-18 05:24:09.285615

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: agm005481330).

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 agm005481330
data_agm005481330
_cell_length_a     5.63531
_cell_length_b     5.63531
_cell_length_c     5.63531
_cell_angle_alpha  109.35339
_cell_angle_beta   109.35339
_cell_angle_gamma  109.70714
_cell_volume       137.76123
_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 0.75000 0.75000 0.00000 1.00000
  Hg2 Hg 0.25000 0.25000 0.00000 1.00000
  As1 As 0.12932 0.37068 0.50000 1.00000
  As2 As 0.87068 0.62932 0.50000 1.00000
  As3 As 0.62932 0.12932 0.75864 1.00000
  As4 As 0.37068 0.87068 0.24136 1.00000
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