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Hg2N

Traditional Materials TRA

MP-ID: mp-1077346 · Space group: Fd-3m (#227)

Basic Information

Formula
Hg2N
MP-ID
mp-1077346
Elements
2
Sites
6
Density
5.0570
g/cm³
Volume
272.67
ų
Cell a
7.2786
Å
Cell b
7.2786
Å
Cell c
7.2786
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
14.91 5.9430 100.0 (1,1,1)
28.77 3.1036 52.6 (2,2,1)
30.07 2.9715 69.7 (2,2,2)
34.86 2.5734 33.4 (2,2,0)
38.11 2.3615 30.8 (3,2,2)
45.80 1.9810 20.7 (3,3,3)
50.13 1.8197 27.5 (4,2,2)
52.60 1.7399 24.4 (4,3,2)
58.83 1.5698 7.5 (4,4,3)
59.58 1.5518 31.2 (4,4,2)
62.51 1.4857 8.6 (4,4,4)
64.67 1.4414 13.1 (5,3,3)
70.24 1.3401 13.6 (5,4,4)
73.62 1.2867 4.5 (4,4,0)
75.62 1.2576 4.2 (5,5,3)
80.87 1.1886 7.4 (5,5,5)
81.52 1.1808 13.2 (6,4,4)
84.11 1.1509 11.9 (6,4,2)
86.05 1.1299 9.4 (6,5,4)
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Energy Properties

Formation Energy/atom
0.72352
eV/atom
Energy/atom
-35.23127
eV/atom
Energy above Hull
0.7235
eV/atom
Uncorrected Energy
-2.1374
eV/atom
Volume/atom
45.44
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
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
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
Hg · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1077346
Reference Citation

The crystal structure and related material properties of Hg2N were obtained from the Materials Project database (MP-ID: mp-1077346, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hg2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27861921
_cell_length_b   7.27861921
_cell_length_c   7.27861921
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2N
_chemical_formula_sum   'Hg4 N2'
_cell_volume   272.66663584
_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  0.12500000  0.12500000  0.62500000  1.0
  Hg  Hg1  1  0.12500000  0.62500000  0.12500000  1.0
  Hg  Hg2  1  0.62500000  0.12500000  0.12500000  1.0
  Hg  Hg3  1  0.12500000  0.12500000  0.12500000  1.0
  N  N4  1  0.25000000  0.25000000  0.25000000  1.0
  N  N5  1  0.00000000  0.00000000  0.00000000  1.0
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