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Ni2HgAu

Alexandria ALEX

Alex-ID: agm002867516 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ni2HgAu
Alex-ID
agm002867516
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.06
ų
Cell a
3.9132
Å
Cell b
3.9132
Å
Cell c
9.4932
Å
α angle
78.11
°
β angle
78.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2HgAu
Ni
4.00 · 50.0%
Au
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5218
eV/atom
Formation energy
0.5218
eV/atom
Corrected total energy
-26.2381
eV
Raw total energy
-26.2381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.4964
Total magnetisation
1.8460
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ni Hg Au

Computed at

2016-12-30 11:47:22

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: agm002867516).

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 agm002867516
data_agm002867516
_cell_length_a     3.91324
_cell_length_b     3.91324
_cell_length_c     9.49324
_cell_angle_alpha  78.10572
_cell_angle_beta   78.10572
_cell_angle_gamma  90.00000
_cell_volume       139.06157
_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 0.57329 0.12500 0.25000 1.00000
  Ni2 Ni 0.17671 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.42671 0.75000 1.00000
  Ni4 Ni 0.87500 0.82329 0.75000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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