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HgW2

Alexandria ALEX

Alex-ID: agm005509344 · Space group: I4_1/amd (#141)

Basic Information

Formula
HgW2
Alex-ID
agm005509344
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
210.55
ų
Cell a
4.2442
Å
Cell b
4.2442
Å
Cell c
12.0680
Å
α angle
100.13
°
β angle
100.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgW2
Hg
4.00 · 33.3%
W
8.00 · 66.7%

Energy & Stability

Energy above hull
0.7203
eV/atom
Formation energy
0.7203
eV/atom
Corrected total energy
-96.4257
eV
Raw total energy
-96.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
6.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2191_spg141

Decomposition

W Hg

Computed at

2023-05-05 02:02:31

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: agm005509344).

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 agm005509344
data_agm005509344
_cell_length_a     4.24418
_cell_length_b     4.24418
_cell_length_c     12.06801
_cell_angle_alpha  100.12779
_cell_angle_beta   100.12779
_cell_angle_gamma  90.00000
_cell_volume       210.55288
_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 0.08315 0.08315 0.16629 1.00000
  Hg2 Hg 0.91685 0.91685 0.83371 1.00000
  Hg3 Hg 0.33315 0.83315 0.66629 1.00000
  Hg4 Hg 0.16685 0.66685 0.33371 1.00000
  W1 W 0.25046 0.25046 0.50093 1.00000
  W2 W 0.74954 0.74954 0.49907 1.00000
  W3 W 0.50046 0.00046 0.00093 1.00000
  W4 W 0.99954 0.49954 0.99907 1.00000
  W5 W 0.42672 0.42672 0.85344 1.00000
  W6 W 0.57328 0.57328 0.14656 1.00000
  W7 W 0.67672 0.17672 0.35344 1.00000
  W8 W 0.82328 0.32328 0.64656 1.00000
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