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Hg2AsPb3

Alexandria ALEX

Alex-ID: agm005759091 · Space group: C2/m (#12)

Basic Information

Formula
Hg2AsPb3
Alex-ID
agm005759091
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.71
ų
Cell a
6.8149
Å
Cell b
6.8148
Å
Cell c
8.1577
Å
α angle
95.74
°
β angle
95.75
°
γ angle
108.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2AsPb3
Hg
4.00 · 33.3%
As
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
0.0581
eV/atom
Corrected total energy
-32.2959
eV
Raw total energy
-32.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
4.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

As2Pb3 Hg Pb

Computed at

2023-08-07 05:20:16.395974

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: agm005759091).

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 agm005759091
data_agm005759091
_cell_length_a     6.81490
_cell_length_b     6.81484
_cell_length_c     8.15771
_cell_angle_alpha  95.74428
_cell_angle_beta   95.74727
_cell_angle_gamma  108.61866
_cell_volume       353.71028
_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 0.83335 0.16665 0.50000 1.00000
  Hg2 Hg 0.33337 0.66670 0.99999 1.00000
  Hg3 Hg 0.19318 0.80682 0.50000 1.00000
  Hg4 Hg 0.47350 0.52649 0.50000 1.00000
  As1 As 0.03044 0.96956 0.00000 1.00000
  As2 As 0.63622 0.36377 0.99999 1.00000
  Pb1 Pb 0.64098 0.97432 0.80198 1.00000
  Pb2 Pb 0.02565 0.35899 0.19804 1.00000
  Pb3 Pb 0.89625 0.56797 0.75667 1.00000
  Pb4 Pb 0.23462 0.22957 0.75666 1.00000
  Pb5 Pb 0.43204 0.10377 0.24334 1.00000
  Pb6 Pb 0.77042 0.76537 0.24333 1.00000
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