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Hg3W2

Alexandria ALEX

Alex-ID: agm005505560 · Space group: Fdd2 (#43)

Basic Information

Formula
Hg3W2
Alex-ID
agm005505560
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
195.60
ų
Cell a
9.2066
Å
Cell b
7.8555
Å
Cell c
5.9066
Å
α angle
82.67
°
β angle
57.81
°
γ angle
39.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3W2
Hg
6.00 · 60.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9920
eV/atom
Formation energy
0.9920
eV/atom
Corrected total energy
-44.0585
eV
Raw total energy
-44.0585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.6192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_502_spg43

Decomposition

W Hg

Computed at

2023-03-20 13:24:32.012734

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: agm005505560).

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 agm005505560
data_agm005505560
_cell_length_a     9.20656
_cell_length_b     7.85548
_cell_length_c     5.90661
_cell_angle_alpha  82.67230
_cell_angle_beta   57.80932
_cell_angle_gamma  39.51838
_cell_volume       195.60107
_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 0.43591 0.35862 0.45734 1.00000
  Hg2 Hg 0.74813 0.45734 0.35862 1.00000
  Hg3 Hg 0.89138 0.81409 0.50187 1.00000
  Hg4 Hg 0.79266 0.50187 0.81409 1.00000
  Hg5 Hg 0.09262 0.90738 0.90738 1.00000
  Hg6 Hg 0.34262 0.15738 0.15738 1.00000
  W1 W 0.55455 0.36650 0.91016 1.00000
  W2 W 0.16879 0.91016 0.36650 1.00000
  W3 W 0.88350 0.69545 0.08121 1.00000
  W4 W 0.33984 0.08121 0.69545 1.00000
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