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: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.430 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

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

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 0.078 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:
  • High pressure experimental phase
  • 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)