material

NaN3

ID:

mp-22003

DOI:

10.17188/1197280


Tags: Sodium azide - beta Sodium azide

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
-0.390 eV

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

Energy Above Hull / Atom
0.000 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
1.80 g/cm3

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

Decomposes To
Stable
Band Gap
4.025 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 35.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 187.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 152.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 35.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 35.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.002 316.5
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.002 195.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 222.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.004 282.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 152.4
BN (mp-984) <1 0 1> <0 0 1> 0.005 222.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 222.7
Mg (mp-153) <1 0 0> <0 0 1> 0.008 199.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.009 304.8
Te2W (mp-22693) <1 0 0> <1 1 0> 0.009 97.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.009 46.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.010 316.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.011 269.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.012 105.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.012 246.2
Mg (mp-153) <1 0 1> <0 0 1> 0.012 152.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.013 316.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.013 222.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.013 316.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.013 246.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.013 226.1
C (mp-48) <0 0 1> <0 0 1> 0.015 46.9
GaN (mp-804) <1 0 1> <0 0 1> 0.016 152.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.017 152.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.019 246.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.020 140.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.021 169.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 222.7
Si (mp-149) <1 1 0> <1 0 0> 0.021 169.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.021 105.5
GaN (mp-804) <1 0 0> <0 0 1> 0.025 199.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.026 152.4
BN (mp-984) <0 0 1> <0 0 1> 0.027 105.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.028 97.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.029 281.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.029 304.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.029 246.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.029 281.4
C (mp-66) <1 1 1> <0 0 1> 0.030 152.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.030 316.5
InP (mp-20351) <1 1 1> <0 0 1> 0.032 187.6
LaF3 (mp-905) <1 1 0> <0 0 1> 0.033 93.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.033 316.5
BN (mp-984) <1 1 0> <0 0 1> 0.036 304.8
Te2W (mp-22693) <1 1 0> <1 0 0> 0.037 113.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 12 19 -2 -0 0
12 35 19 2 0 0
19 19 87 0 -0 0
-2 2 0 2 0 0
-0 0 -0 0 2 -2
0 0 0 0 -2 11
Compliance Tensor Sij (10-12Pa-1)
41.3 -15.4 -5.6 58.6 0 0
-15.4 41.3 -5.6 -58.6 0 0
-5.6 -5.6 14 0 0 0
58.6 -58.6 0 541.2 0 0
0 0 0 0 541.2 117.2
0 0 0 0 117.2 113.4
Shear Modulus GV
10 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
9.27
Poisson's Ratio
0.38

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.01 0.09 0.40
0.09 1.92 0.25
0.40 0.25 3.01
Dielectric Tensor εij (total)
4.25 0.22 1.00
0.22 4.04 0.63
1.00 0.63 6.77
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.31
Polycrystalline dielectric constant εpoly
(total)
5.02
Refractive Index n
1.52
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Na_pv
Final Energy/Atom
-6.6827 eV
Corrected Energy
-26.7307 eV
-26.7307 eV = -26.7307 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28897
  • 24006
  • 77323
  • 34674
  • 1144
  • 34267

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)