NiHg
Traditional Materials TRAMP-ID: mp-1057320 · Space group: P4/mmm (#123)
Basic Information
Formula
NiHg
MP-ID
mp-1057320
Elements
2
Sites
2
Density
13.7358
g/cm³
Volume
31.35
ų
Cell a
3.1017
Å
Cell b
3.1017
Å
Cell c
3.2582
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.37 | 3.2582 | 17.3 | (0,0,1) |
| 28.78 | 3.1017 | 30.6 | (1,0,0) |
| 40.14 | 2.2465 | 100.0 | (1,0,1) |
| 41.16 | 2.1932 | 46.6 | (1,1,0) |
| 50.14 | 1.8194 | 14.3 | (1,1,1) |
| 56.49 | 1.6291 | 9.2 | (0,0,2) |
| 59.62 | 1.5509 | 15.5 | (2,0,0) |
| 64.62 | 1.4423 | 7.0 | (1,0,2) |
| 66.81 | 1.4003 | 6.4 | (2,0,1) |
| 67.53 | 1.3871 | 6.2 | (2,1,0) |
| 72.24 | 1.3078 | 17.6 | (1,1,2) |
| 74.32 | 1.2763 | 32.5 | (2,1,1) |
| 86.68 | 1.1233 | 11.3 | (2,0,2) |
| 89.34 | 1.0966 | 5.3 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.21923
eV/atom
Energy/atom
-30.45553
eV/atom
Energy above Hull
0.2192
eV/atom
Uncorrected Energy
-2.8227
eV/atom
Volume/atom
15.67
ų
c/a Ratio
1.0504
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.563
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1057320
Reference Citation
The crystal structure and related material properties of NiHg were obtained from the Materials Project database (MP-ID: mp-1057320, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NiHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10169700
_cell_length_b 3.10169700
_cell_length_c 3.25815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiHg
_chemical_formula_sum 'Ni1 Hg1'
_cell_volume 31.34514966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
