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AgN3

Elasticity Data ELA

MP-ID: mp-2247 · Space group: Ibam (#72)

Basic Information

Formula
AgN3
MP-ID
mp-2247
Elements
2
Sites
8
Density
4.3224
g/cm³
Volume
115.16
ų
Cell a
5.3503
Å
Cell b
5.3503
Å
Cell c
5.3503
Å
α Angle
119.22
°
β Angle
106.99
°
γ Angle
102.68
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.12 4.2068 78.4 (1,0,-1)
26.67 3.3422 56.0 (1,1,-1)
28.04 3.1827 12.2 (1,-1,1)
33.10 2.7067 18.9 (1,-1,-1)
34.54 2.5965 3.2 (1,1,-2)
35.36 2.5381 100.0 (1,-2,1)
39.08 2.3048 16.6 (0,2,-2)
43.00 2.1034 21.9 (2,0,-2)
43.91 2.0619 20.3 (2,-2,0)
43.94 2.0604 15.2 (2,1,-2)
52.12 1.7548 19.9 (3,-1,-1)
52.53 1.7421 11.9 (2,-1,-2)
52.94 1.7296 24.6 (1,2,-3)
54.95 1.6711 4.3 (2,2,-2)
57.95 1.5913 6.5 (2,-2,2)
60.59 1.5281 12.2 (3,-2,-1)
62.39 1.4884 8.8 (2,-3,2)
62.81 1.4795 6.5 (1,3,-3)
64.90 1.4368 7.4 (1,-3,3)
65.66 1.4219 7.3 (3,1,-3)
66.70 1.4023 3.9 (3,0,-3)
68.38 1.3718 4.3 (3,-3,1)
69.45 1.3533 2.6 (2,-2,-2)
72.86 1.2982 5.3 (2,2,-4)
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Energy Properties

Formation Energy/atom
0.35419
eV/atom
Energy/atom
-6.60632
eV/atom
Energy above Hull
0.3542
eV/atom
Uncorrected Energy
-6.3356
eV/atom
Volume/atom
14.40
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.574
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
24.282
GPa
GVRH
7.425
GPa
Young's Modulus E
20.215
GPa
Poisson Ratio ν
0.361
Pugh Ratio K/G
3.270
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
20.630
Lame λ
19.332
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
20.6300
Homogeneous Poisson ν
0.3610
Debye Temperature
180.6
K
Sound Velocity
1,475.8
m/s
Homogeneity
0.3610

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2247
Reference Citation

The crystal structure and related material properties of AgN3 were obtained from the Materials Project database (MP-ID: mp-2247, 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_AgN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35029686
_cell_length_b   5.35029686
_cell_length_c   5.35029686
_cell_angle_alpha   119.21894231
_cell_angle_beta   106.99455099
_cell_angle_gamma   102.68383812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgN3
_chemical_formula_sum   'Ag2 N6'
_cell_volume   115.16431807
_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  0.75000000  0.50000000  0.25000000  1.0
  Ag  Ag1  1  0.25000000  0.50000000  0.75000000  1.0
  N  N2  1  0.90658400  0.09346300  0.18687900  1.0
  N  N3  1  0.59341600  0.28029400  0.68687900  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0
  N  N5  1  0.50000000  0.00000000  0.50000000  1.0
  N  N6  1  0.09341600  0.90653700  0.81312100  1.0
  N  N7  1  0.40658400  0.71970600  0.31312100  1.0
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