material

CsN3
ID:

mp-510557
DOI:

10.17188/1262999

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

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
NM
Formation Energy / Atom
-0.435 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
3.18 g/cm3

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

Decomposes To
Stable
Band Gap
4.261 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

Electronic Structure

Topological data for ICSD ID 25008 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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)
2.72 0.00 -0.00
0.00 2.72 0.00
-0.00 0.00 2.18
Dielectric Tensor εij (total)
7.07 0.00 -0.00
0.00 7.07 0.00
-0.00 0.00 6.85
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.54
Polycrystalline dielectric constant εpoly
(total)
7.00
Refractive Index n
1.59
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHF2 (mp-23846) 0.1443 0.000 3
CsSrN9 (mp-29228) 0.5429 0.008 3
CsHF2 (mp-24668) 0.1750 0.000 3
RbHF2 (mp-29764) 0.1162 0.000 3
RbHF2 (mp-677103) 0.2005 0.002 3
KCSN (mp-6511) 0.5521 0.004 4
PbC2(SN)2 (mp-20605) 0.6553 0.139 4
EuC2(SN)2 (mp-22175) 0.7065 0.073 4
SrC2(SN)2 (mp-10927) 0.6910 0.032 4
BaC2(SN)2 (mp-10928) 0.6368 0.016 4
CaN6 (mp-676) 0.5007 0.000 2
SrN6 (mp-2131) 0.5080 0.000 2
RbN3 (mp-743) 0.0764 0.000 2
TlN3 (mp-870) 0.1451 0.041 2
KN3 (mp-827) 0.1281 0.000 2
Cs5Ag4C8IN8 (mp-683972) 0.7490 0.135 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv N
Final Energy/Atom
-6.6236 eV
Corrected Energy
-52.9888 eV
-52.9888 eV = -52.9888 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 627047
  • 155170
  • 25008
Submitted by
User remarks:
  • Cesium nitride (1/3)

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)