AgN

传统材料 TRA

MP-ID: mp-999197 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AgN

MP-ID

mp-999197

Elements

Sites

Density

8.1190

g/cm³

Volume

49.85

Å³

Cell a

3.1993

Cell b

3.1993

Cell c

5.6241

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
31.82	2.8120	30.2	(0,0,0,2)
32.31	2.7707	100.0	(1,0,-1,0)
36.14	2.4854	1.2	(1,0,-1,1)
45.99	1.9736	91.4	(1,0,-1,2)
57.62	1.5997	8.1	(1,1,-2,0)
57.62	1.5997	16.2	(2,-1,-1,0)
66.50	1.4060	5.1	(0,0,0,4)
67.35	1.3904	6.8	(1,1,-2,2)
67.35	1.3904	13.7	(2,-1,-1,2)
67.63	1.3853	7.4	(2,0,-2,0)
67.63	1.3853	3.7	(2,-2,0,0)
75.88	1.2538	16.0	(1,0,-1,4)
76.68	1.2427	12.3	(2,0,-2,2)
76.68	1.2427	6.2	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

1.42924

eV/atom

Energy/atom

-13.81307

eV/atom

Energy above Hull

1.4292

eV/atom

Uncorrected Energy

-3.9748

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.7579

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

146.384

GPa

G_VRH

2.583

GPa

Young's Modulus E

7.704

GPa

Poisson Ratio ν

0.491

Pugh Ratio K/G

56.672

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-12.120

Lame λ

144.662

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Binary Alloy

Matrix Element

Ag · 0.500

Related Tasks

Related computation task IDs (5)

aaacitag aaadwkny aaadxjyb aaaetrpw aaafxbgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999197

Reference Citation

The crystal structure and related material properties of AgN were obtained from the Materials Project database (MP-ID: mp-999197, 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_AgN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19930936
_cell_length_b   3.19930936
_cell_length_c   5.62405800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgN
_chemical_formula_sum   'Ag2 N2'
_cell_volume   49.85319014
_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
  Ag  Ag0  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.33333300  0.66666700  0.25000000  1.0
  N  N3  1  0.66666700  0.33333300  0.75000000  1.0

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