material

AgN3

ID:

mp-2247

DOI:

10.17188/1198361


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.340 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.340 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.32 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
N2 + Ag
Band Gap
1.571 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Ibam [72]
Hall
-I 2 2c
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <1 1 0> <0 1 0> 0.001 108.6
Au (mp-81) <1 0 0> <1 1 0> 0.001 279.3
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.001 273.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.001 137.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.003 85.1
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.004 149.9
Ag (mp-124) <1 0 0> <1 1 0> 0.005 279.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.006 212.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.006 212.7
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.006 361.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.006 255.3
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.006 199.9
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.006 279.3
GaN (mp-804) <1 0 1> <1 0 0> 0.006 170.2
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.007 249.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.007 127.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.008 297.8
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.008 50.0
Ni (mp-23) <1 1 0> <0 1 1> 0.008 299.8
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.008 219.0
AlN (mp-661) <1 1 1> <0 0 1> 0.009 172.3
CdTe (mp-406) <1 1 1> <0 1 1> 0.009 149.9
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.009 273.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.009 164.3
Al (mp-134) <1 1 0> <1 0 0> 0.009 255.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.010 180.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.010 255.3
WS2 (mp-224) <1 0 0> <1 0 1> 0.011 273.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.011 255.3
InSb (mp-20012) <1 1 1> <0 1 1> 0.012 149.9
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.012 361.8
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.012 72.4
BN (mp-984) <0 0 1> <1 0 0> 0.012 212.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.013 255.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.014 170.2
Al (mp-134) <1 0 0> <0 1 0> 0.015 325.7
GaN (mp-804) <0 0 1> <1 0 0> 0.015 212.7
Mg (mp-153) <1 0 1> <1 0 0> 0.015 170.2
CdS (mp-672) <0 0 1> <1 0 0> 0.016 255.3
TiO2 (mp-390) <1 1 1> <0 1 0> 0.017 108.6
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.017 299.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.017 172.3
C (mp-48) <1 1 1> <1 0 1> 0.017 273.8
InP (mp-20351) <1 0 0> <1 1 0> 0.018 279.3
MgO (mp-1265) <1 1 1> <1 1 0> 0.018 279.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.019 212.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.019 223.4
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> 0.020 137.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.020 255.3
Si (mp-149) <1 1 1> <1 0 0> 0.020 255.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 -5 38 0 0 0
-5 14 5 0 0 0
38 5 108 0 0 0
0 0 0 8 0 0
0 0 0 0 0 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
72.5 33.1 -26.7 0 0 0
33.1 85.1 -15.3 0 0 0
-26.7 -15.3 19.2 0 0 0
0 0 0 132.7 0 0
0 0 0 0 108971.2 0
0 0 0 0 0 -11531.9
Shear Modulus GV
9 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
893.08
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: N Ag
Final Energy/Atom
-6.3325 eV
Corrected Energy
-50.6597 eV
-50.6597 eV = -50.6597 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)