AuN2
Traditional Materials TRAMP-ID: mp-1018648 · Space group: Pnnm (#58)
Basic Information
Formula
AuN2
MP-ID
mp-1018648
Elements
2
Sites
6
Density
8.1338
g/cm³
Volume
91.86
ų
Cell a
2.9479
Å
Cell b
5.0530
Å
Cell c
6.1668
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.75 | 3.9085 | 100.0 | (0,1,1) |
| 28.96 | 3.0834 | 44.0 | (0,0,2) |
| 33.70 | 2.6597 | 62.9 | (1,0,1) |
| 35.25 | 2.5463 | 34.1 | (1,1,0) |
| 35.53 | 2.5265 | 24.6 | (0,2,0) |
| 46.24 | 1.9634 | 35.9 | (1,1,2) |
| 46.47 | 1.9543 | 22.2 | (0,2,2) |
| 47.77 | 1.9041 | 17.7 | (0,1,3) |
| 49.78 | 1.8318 | 37.2 | (1,2,1) |
| 54.41 | 1.6862 | 13.8 | (1,0,3) |
| 56.65 | 1.6248 | 11.4 | (0,3,1) |
| 60.01 | 1.5417 | 4.7 | (0,0,4) |
| 63.07 | 1.4740 | 5.0 | (2,0,0) |
| 63.63 | 1.4625 | 8.1 | (1,3,0) |
| 66.69 | 1.4025 | 14.6 | (1,2,3) |
| 67.97 | 1.3792 | 11.4 | (2,1,1) |
| 70.86 | 1.3298 | 6.7 | (2,0,2) |
| 71.38 | 1.3214 | 11.6 | (1,3,2) |
| 71.54 | 1.3188 | 11.8 | (1,1,4) |
| 71.72 | 1.3160 | 5.7 | (0,2,4) |
| 72.56 | 1.3028 | 5.6 | (0,3,3) |
| 74.53 | 1.2731 | 5.7 | (2,2,0) |
| 75.22 | 1.2632 | 2.3 | (0,4,0) |
| 80.09 | 1.1982 | 4.7 | (0,1,5) |
Energy Properties
Formation Energy/atom
0.43068
eV/atom
Energy/atom
-22.51681
eV/atom
Energy above Hull
0.4307
eV/atom
Uncorrected Energy
-5.9776
eV/atom
Volume/atom
15.31
ų
c/a Ratio
2.0919
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0102
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018648
Reference Citation
The crystal structure and related material properties of AuN2 were obtained from the Materials Project database (MP-ID: mp-1018648, 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_AuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94794300
_cell_length_b 5.05298000
_cell_length_c 6.16682600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuN2
_chemical_formula_sum 'Au2 N4'
_cell_volume 91.86040504
_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
Au Au0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.50000000 0.08251600 0.56622100 1.0
N N3 1 0.50000000 0.91748400 0.43377900 1.0
N N4 1 0.00000000 0.41748400 0.06622100 1.0
N N5 1 0.00000000 0.58251600 0.93377900 1.0
