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NiHg4P

Alexandria ALEX

Alex-ID: agm013255245 · Space group: P-1 (#2)

Basic Information

Formula
NiHg4P
Alex-ID
agm013255245
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.89
ų
Cell a
6.4387
Å
Cell b
7.5204
Å
Cell c
7.4411
Å
α angle
90.98
°
β angle
116.86
°
γ angle
101.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHg4P
Ni
2.00 · 16.7%
Hg
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3728
eV/atom
Formation energy
0.2227
eV/atom
Corrected total energy
-22.6026
eV
Raw total energy
-22.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
5.6340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_33_spg2

Decomposition

Ni5P4 Hg NiP2

Computed at

2024-06-01 08:42:41.348197

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: agm013255245).

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 agm013255245
data_agm013255245
_cell_length_a     6.43872
_cell_length_b     7.52041
_cell_length_c     7.44112
_cell_angle_alpha  90.97579
_cell_angle_beta   116.85815
_cell_angle_gamma  101.98265
_cell_volume       311.89473
_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 0.21597 0.03933 0.04833 1.00000
  Ni2 Ni 0.78403 0.96067 0.95167 1.00000
  Hg1 Hg 0.93615 0.79948 0.72417 1.00000
  Hg2 Hg 0.10541 0.77918 0.24344 1.00000
  Hg3 Hg 0.55644 0.31799 0.26152 1.00000
  Hg4 Hg 0.54282 0.86016 0.17956 1.00000
  Hg5 Hg 0.45718 0.13984 0.82044 1.00000
  Hg6 Hg 0.44356 0.68201 0.73848 1.00000
  Hg7 Hg 0.89459 0.22082 0.75656 1.00000
  Hg8 Hg 0.06385 0.20052 0.27583 1.00000
  P1 P 0.80960 0.64914 0.37276 1.00000
  P2 P 0.19040 0.35086 0.62724 1.00000
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