HgN
Traditional Materials TRAMP-ID: mp-973674 · Space group: P6_3mc (#186)
Basic Information
Formula
HgN
MP-ID
mp-973674
Elements
2
Sites
4
Density
10.1407
g/cm³
Volume
70.28
ų
Cell a
3.6353
Å
Cell b
3.6353
Å
Cell c
6.1409
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.35 | 3.1482 | 28.3 | (1,0,-1,0) |
| 29.08 | 3.0705 | 30.0 | (0,0,0,2) |
| 31.95 | 2.8015 | 100.0 | (1,0,-1,1) |
| 41.06 | 2.1981 | 18.2 | (1,0,-1,2) |
| 50.19 | 1.8176 | 23.5 | (2,-1,-1,0) |
| 53.39 | 1.7161 | 28.9 | (1,0,-1,3) |
| 58.65 | 1.5741 | 1.2 | (2,-2,0,0) |
| 58.65 | 1.5741 | 2.4 | (2,0,-2,0) |
| 59.06 | 1.5641 | 25.5 | (2,-1,-1,2) |
| 60.29 | 1.5352 | 3.7 | (0,0,0,4) |
| 60.74 | 1.5248 | 5.6 | (2,-2,0,1) |
| 60.74 | 1.5248 | 11.2 | (2,0,-2,1) |
| 66.78 | 1.4008 | 1.5 | (2,-2,0,2) |
| 66.78 | 1.4008 | 3.0 | (2,0,-2,2) |
| 67.93 | 1.3799 | 3.9 | (1,0,-1,4) |
| 76.31 | 1.2478 | 3.4 | (2,-2,0,3) |
| 76.31 | 1.2478 | 6.8 | (2,0,-2,3) |
| 80.76 | 1.1899 | 2.0 | (3,-1,-2,0) |
| 82.19 | 1.1729 | 9.7 | (2,-1,-1,4) |
| 82.59 | 1.1682 | 9.9 | (3,-1,-2,1) |
| 82.59 | 1.1682 | 4.9 | (2,1,-3,1) |
| 84.72 | 1.1442 | 7.6 | (1,0,-1,5) |
| 88.03 | 1.1095 | 1.5 | (3,-2,-1,2) |
| 88.03 | 1.1095 | 3.0 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
1.41545
eV/atom
Energy/atom
-27.83283
eV/atom
Energy above Hull
1.4155
eV/atom
Uncorrected Energy
-2.7241
eV/atom
Volume/atom
17.57
ų
c/a Ratio
1.6893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0308
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000440
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Hg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973674
Reference Citation
The crystal structure and related material properties of HgN were obtained from the Materials Project database (MP-ID: mp-973674, 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_HgN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63525236
_cell_length_b 3.63525236
_cell_length_c 6.14091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000660
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgN
_chemical_formula_sum 'Hg2 N2'
_cell_volume 70.28012687
_cell_formula_units_Z 2
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
Hg Hg0 1 0.66666700 0.33333300 0.50826500 1.0
Hg Hg1 1 0.33333300 0.66666700 0.00826500 1.0
N N2 1 0.66666700 0.33333300 0.86673300 1.0
N N3 1 0.33333300 0.66666700 0.36673300 1.0
