Navigation

HEAS Data Platform · Materials Science Database

Au3N

Traditional Materials TRA

MP-ID: mp-971657 · Space group: P-1 (#2)

Basic Information

Formula
Au3N
MP-ID
mp-971657
Elements
2
Sites
8
Density
14.1051
g/cm³
Volume
142.43
ų
Cell a
2.7453
Å
Cell b
5.5611
Å
Cell c
9.6854
Å
α Angle
76.20
°
β Angle
85.33
°
γ Angle
83.43
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.42 9.3910 100.0 (0,0,1)
16.49 5.3745 45.6 (0,1,0)
17.01 5.2138 49.3 (0,1,1)
20.86 4.2589 7.5 (0,1,-1)
22.07 4.0281 2.2 (0,1,2)
27.98 3.1891 8.4 (0,1,-2)
28.51 3.1303 13.4 (0,0,3)
29.51 3.0268 9.0 (0,1,3)
33.75 2.6554 3.4 (1,0,1)
34.40 2.6069 91.2 (0,2,2)
34.82 2.5768 13.0 (1,0,-1)
35.46 2.5313 15.5 (1,1,0)
36.41 2.4679 13.3 (0,1,-3)
36.86 2.4385 37.9 (0,2,-1)
37.23 2.4151 10.8 (1,0,2)
37.55 2.3953 1.0 (1,1,2)
38.11 2.3613 10.8 (0,1,4)
38.29 2.3506 86.1 (1,1,-1)
38.34 2.3478 85.3 (0,0,4)
38.50 2.3382 18.4 (1,-1,0)
38.78 2.3219 32.2 (0,2,3)
39.17 2.3001 9.3 (1,0,-2)
39.21 2.2973 1.4 (1,-1,-1)
40.23 2.2415 71.9 (1,-1,1)
Get direct link

Energy Properties

Formation Energy/atom
0.69298
eV/atom
Energy/atom
-39.52793
eV/atom
Energy above Hull
0.6930
eV/atom
Uncorrected Energy
-3.7563
eV/atom
Volume/atom
17.80
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
Au · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Binary Alloy
Matrix Element
Au · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971657
Reference Citation

The crystal structure and related material properties of Au3N were obtained from the Materials Project database (MP-ID: mp-971657, 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_Au3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74527300
_cell_length_b   5.56108035
_cell_length_c   9.68543822
_cell_angle_alpha   76.20009343
_cell_angle_beta   85.32584537
_cell_angle_gamma   83.42570804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au3N
_chemical_formula_sum   'Au6 N2'
_cell_volume   142.42698199
_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  0.72870900  0.34342300  0.63031100  1.0
  Au  Au1  1  0.22606300  0.44147000  0.13308000  1.0
  Au  Au2  1  0.73608600  0.13928800  0.37245800  1.0
  Au  Au3  1  0.77393700  0.55853000  0.86692000  1.0
  Au  Au4  1  0.26391400  0.86071200  0.62754200  1.0
  Au  Au5  1  0.27129100  0.65657700  0.36968900  1.0
  N  N6  1  0.50000000  0.00000000  0.00000000  1.0
  N  N7  1  0.00000000  0.00000000  0.00000000  1.0
Get direct link