material

RbN3

ID:

mp-743

DOI:

10.17188/1272744

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Rubidium azide Rubidium 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
-0.418 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
2.63 g/cm3

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

Decomposes To
Stable
Band Gap
4.174 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 25007 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 165.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 165.2
Ge (mp-32) <1 0 0> <0 0 1> 0.003 165.2
C (mp-66) <1 0 0> <0 0 1> 0.004 165.2
Cu (mp-30) <1 0 0> <1 0 0> 0.006 197.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.006 289.2
Cu (mp-30) <1 1 0> <1 1 0> 0.006 278.9
Ni (mp-23) <1 1 0> <1 0 0> 0.008 295.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.010 247.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 82.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.014 41.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 209.2
Si (mp-149) <1 1 0> <1 1 0> 0.016 209.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.016 246.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.016 246.5
Mg (mp-153) <0 0 1> <1 0 0> 0.018 246.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.018 147.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.019 278.9
C (mp-66) <1 1 0> <1 0 1> 0.019 321.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.020 246.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.020 206.5
GaN (mp-804) <1 1 1> <1 1 1> 0.022 243.1
Al (mp-134) <1 0 0> <0 0 1> 0.023 82.6
Ni (mp-23) <1 0 0> <0 0 1> 0.024 206.5
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.024 321.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.025 165.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.025 321.6
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.026 321.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.029 345.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.031 247.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.031 193.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.035 98.6
CdS (mp-672) <1 1 1> <0 0 1> 0.038 206.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.040 82.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.041 330.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.041 330.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.048 209.2
C (mp-48) <1 0 0> <1 1 0> 0.048 209.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.049 330.5
C (mp-48) <1 1 0> <1 0 0> 0.049 98.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.051 278.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.052 209.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.052 257.3
AlN (mp-661) <1 1 0> <1 0 1> 0.053 193.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.055 147.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.055 165.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.056 345.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.056 257.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.057 197.2
BN (mp-984) <1 0 1> <1 0 0> 0.059 246.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 13 9 0 0 0
13 33 9 0 0 0
9 9 28 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
38.1 -13.2 -8 0 0 0
-13.2 38.1 -8 0 0 0
-8 -8 40.8 0 0 0
0 0 0 145 0 0
0 0 0 0 145 0
0 0 0 0 0 77.9
Shear Modulus GV
9 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.66 -0.00 -0.00
-0.00 2.66 0.00
-0.00 0.00 2.05
Dielectric Tensor εij (total)
6.42 -0.00 -0.00
-0.00 6.42 0.00
-0.00 0.00 5.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.46
Polycrystalline dielectric constant εpoly
(total)
6.16
Refractive Index n
1.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHF2 (mp-23846) 0.1409 0.000 3
CsSrN9 (mp-29228) 0.5598 0.009 3
CsHF2 (mp-24668) 0.2370 0.000 3
RbHF2 (mp-29764) 0.1501 0.000 3
RbHF2 (mp-677103) 0.2206 0.000 3
KCSN (mp-6511) 0.5225 0.005 4
PbC2(SN)2 (mp-20605) 0.6355 0.142 4
EuC2(SN)2 (mp-22175) 0.6860 0.079 4
SrC2(SN)2 (mp-10927) 0.6725 0.035 4
BaC2(SN)2 (mp-10928) 0.6212 0.018 4
CaN6 (mp-676) 0.5306 0.000 2
CsN3 (mp-510557) 0.0764 0.000 2
AgN3 (mp-571297) 0.5055 0.358 2
TlN3 (mp-870) 0.0711 0.045 2
KN3 (mp-827) 0.0534 0.000 2
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: Rb_sv N
Final Energy/Atom
-6.6367 eV
Corrected Energy
-53.0934 eV
-53.0934 eV = -53.0934 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34272
  • 644650
  • 34273
  • 25007
Submitted by
User remarks:
  • Rubidium azide

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)