material

CsN3

ID:

mp-510557

DOI:

10.17188/1262999


Tags: Cesium azide - alpha Cesium azide Cesium nitride (1/3)

Material Details

Final Magnetic Moment
-0.093 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
-0.445 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
3.16 g/cm3

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

Decomposes To
Stable
Band Gap
4.220 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
BN (mp-984) <0 0 1> <1 1 0> 0.001 311.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.001 219.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.001 329.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.003 224.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.003 179.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.008 164.9
Cu (mp-30) <1 0 0> <0 0 1> 0.008 224.1
AlN (mp-661) <0 0 1> <1 1 0> 0.009 311.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.013 233.3
GaN (mp-804) <0 0 1> <1 0 0> 0.014 329.9
InP (mp-20351) <1 0 0> <0 0 1> 0.014 179.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.014 89.6
Ni (mp-23) <1 0 0> <0 0 1> 0.017 224.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.020 311.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.020 212.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.023 311.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.023 311.0
Ge (mp-32) <1 1 1> <1 1 0> 0.023 233.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.025 329.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.025 329.9
Mg (mp-153) <1 0 0> <1 0 0> 0.025 164.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.027 224.1
Ni (mp-23) <1 1 0> <1 0 0> 0.029 329.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.031 233.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.032 233.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.034 224.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.035 212.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.036 44.8
Ge (mp-32) <1 1 0> <1 1 0> 0.038 233.3
C (mp-48) <1 0 0> <1 1 1> 0.038 269.3
GaAs (mp-2534) <1 1 1> <1 1 0> 0.040 233.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.041 311.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.043 44.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.043 164.9
Al (mp-134) <1 0 0> <1 0 0> 0.043 164.9
Al (mp-134) <1 1 0> <1 1 0> 0.044 233.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.044 155.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.046 274.9
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.047 269.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.048 233.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.048 212.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.049 44.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.049 70.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.051 224.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.052 164.9
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.053 233.3
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.053 311.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.056 164.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.056 329.9
C (mp-48) <1 1 1> <1 1 0> 0.056 233.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 11 9 0 0 0
11 24 9 0 0 0
9 9 26 -0 0 0
0 0 -0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
54.4 -20.9 -11.1 0 0 0
-20.9 54.4 -11.1 0 0 0
-11.1 -11.1 46.1 0 0 0
0 0 0 189.3 0 0
0 0 0 0 189.3 0
0 0 0 0 0 111.8
Shear Modulus GV
7 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.63 0.14 0.15
0.14 2.51 -0.23
0.15 -0.23 2.49
Dielectric Tensor εij (total)
7.03 0.06 0.06
0.06 6.98 -0.10
0.06 -0.10 6.99
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.54
Polycrystalline dielectric constant εpoly
(total)
7.00
Refractive Index n
1.59
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cs_sv N
Final Energy/Atom
-6.6231 eV
Corrected Energy
-52.9848 eV
-52.9848 eV = -52.9848 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 25008
  • 155170
  • 627047

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)