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NiHg4

Alexandria ALEX

Alex-ID: agm005408319 · Space group: I4/mmm (#139)

Basic Information

Formula
NiHg4
Alex-ID
agm005408319
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.39
ų
Cell a
8.4690
Å
Cell b
8.4690
Å
Cell c
8.4690
Å
α angle
153.31
°
β angle
153.31
°
γ angle
38.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHg4
Ni
1.00 · 20.0%
Hg
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5615
eV/atom
Formation energy
0.5615
eV/atom
Corrected total energy
-4.4202
eV
Raw total energy
-4.4202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0823
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Hg Ni

Computed at

2023-03-17 18:58:02.168910

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: agm005408319).

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 agm005408319
data_agm005408319
_cell_length_a     8.46901
_cell_length_b     8.46901
_cell_length_c     8.46901
_cell_angle_alpha  153.30530
_cell_angle_beta   153.30530
_cell_angle_gamma  38.11013
_cell_volume       122.39353
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.58663 0.58663 0.00000 1.00000
  Hg3 Hg 0.41337 0.41337 0.00000 1.00000
  Hg4 Hg 0.75000 0.25000 0.50000 1.00000
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