Au3N

传统材料 TRA

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

Materials Project API

Basic Information

Formula

Au3N

MP-ID

mp-971657

Elements

Sites

Density

14.1051

g/cm³

Volume

142.43

Å³

Cell a

2.7453

Cell b

5.5611

Cell c

9.6854

α Angle

76.20

β Angle

85.33

γ Angle

83.43

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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)

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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

Å³

c/a Ratio

3.5281

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadayqs aaadohws aaadvtte aaaeqfai aaafbbdq

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

3D Crystal Structure Rendering

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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

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