Ag3N

Traditional Materials TRA

MP-ID: mp-985299 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ag3N

MP-ID

mp-985299

Elements

Sites

Density

8.9570

g/cm³

Volume

62.59

Å³

Cell a

4.9180

Cell b

4.9180

Cell c

4.9180

α Angle

132.94

β Angle

132.94

γ Angle

68.75

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 21)

2θ	d (Å)	I	hkl
21.90	4.0592	8.9	(1,1,-1)
25.19	3.5350	25.6	(1,0,-1)
32.24	2.7766	6.9	(1,-1,0)
39.31	2.2918	100.0	(2,0,-1)
40.48	2.2282	7.4	(2,1,-2)
44.65	2.0296	17.1	(2,2,-2)
46.24	1.9634	30.6	(1,-1,1)
51.72	1.7675	3.6	(2,0,-2)
53.38	1.7164	6.5	(2,-1,-1)
56.13	1.6385	2.8	(3,1,-2)
61.83	1.5005	2.1	(3,2,-3)
63.11	1.4731	3.9	(3,0,-2)
66.23	1.4111	19.6	(3,1,-3)
67.46	1.3883	9.2	(2,-2,0)
71.87	1.3136	1.3	(3,-1,-1)
73.25	1.2922	1.3	(2,-1,-2)
76.75	1.2418	1.1	(2,-2,1)
78.66	1.2163	11.9	(3,3,-4)
80.58	1.1922	2.0	(4,1,-3)
80.97	1.1874	22.0	(3,-1,-2)
84.56	1.1459	10.0	(4,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.98054

eV/atom

Energy/atom

-17.31856

eV/atom

Energy above Hull

0.9805

eV/atom

Uncorrected Energy

-3.1378

eV/atom

Volume/atom

15.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

102.239

GPa

G_VRH

14.492

GPa

Young's Modulus E

41.514

GPa

Poisson Ratio ν

0.432

Pugh Ratio K/G

7.055

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-4.624

Lame λ

92.578

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Binary Alloy

Matrix Element

Ag · 0.750

Related Tasks

Related computation task IDs (5)

aaadobjr aaadwmzp aaaecasy aaaetdvm aaafczae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985299

Reference Citation

The crystal structure and related material properties of Ag3N were obtained from the Materials Project database (MP-ID: mp-985299, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ag3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91796843
_cell_length_b   4.91796843
_cell_length_c   4.91796843
_cell_angle_alpha   132.94049635
_cell_angle_beta   132.94049635
_cell_angle_gamma   68.74761016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3N
_chemical_formula_sum   'Ag3 N1'
_cell_volume   62.58967608
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.75000000  0.25000000  0.50000000  1.0
  Ag  Ag1  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag2  1  0.50000000  0.50000000  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link