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Ni2Hg

Alexandria ALEX

Alex-ID: agm005482574 · Space group: C2/c (#15)

Basic Information

Formula
Ni2Hg
Alex-ID
agm005482574
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
84.97
ų
Cell a
4.6230
Å
Cell b
4.6230
Å
Cell c
5.4455
Å
α angle
61.41
°
β angle
61.41
°
γ angle
61.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Hg
Ni
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
0.2967
eV/atom
Corrected total energy
-22.0773
eV
Raw total energy
-22.0773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.5977
Total magnetisation
0.5861
μB

Additional Information

Prototype ID

AB2_61_spg140

Decomposition

Hg Ni

Computed at

2023-03-21 15:35:00.022490

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: agm005482574).

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 agm005482574
data_agm005482574
_cell_length_a     4.62301
_cell_length_b     4.62301
_cell_length_c     5.44545
_cell_angle_alpha  61.40786
_cell_angle_beta   61.40786
_cell_angle_gamma  61.53131
_cell_volume       84.97139
_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
  Ni1 Ni 0.56374 0.75965 0.74569 1.00000
  Ni2 Ni 0.24035 0.43626 0.75431 1.00000
  Ni3 Ni 0.75965 0.56374 0.24569 1.00000
  Ni4 Ni 0.43626 0.24035 0.25431 1.00000
  Hg1 Hg 0.89206 0.10794 0.75000 1.00000
  Hg2 Hg 0.10794 0.89206 0.25000 1.00000
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