material

Rb2NbCl6

ID:

mp-571513

DOI:

10.17188/1276297


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.009 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
2.81 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 108.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 153.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 187.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 216.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 216.3
C (mp-66) <1 0 0> <1 0 0> 0.002 216.3
GaN (mp-804) <0 0 1> <1 1 1> 0.002 187.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 153.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 216.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.013 108.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.025 216.3
InP (mp-20351) <1 1 0> <1 1 0> 0.027 153.0
InP (mp-20351) <1 1 1> <1 1 1> 0.028 187.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.029 216.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.038 108.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.040 108.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.041 153.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.042 187.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.042 153.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.044 187.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.114 108.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.121 108.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.259 216.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.261 108.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.281 153.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.288 187.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 8 8 0 -0 0
8 13 8 0 0 -0
8 8 13 -0 0 0
0 0 -0 5 0 0
-0 0 0 0 5 0
0 -0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
156.4 -60.6 -60.6 0 0 0
-60.6 156.4 -60.6 0 0 0
-60.6 -60.6 156.4 0 0 0
0 0 0 186.6 0 0
0 0 0 0 186.6 0
0 0 0 0 0 186.6
Shear Modulus GV
4 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.5521 0.000 4
Rb2PdBr6 (mp-28084) 0.0243 0.000 3
Rb2WCl6 (mp-30227) 0.0247 0.000 3
Rb2PtI6 (mp-28110) 0.0222 0.000 3
K2PdCl6 (mp-23067) 0.0209 0.000 3
K2PtCl6 (mp-23513) 0.0244 0.000 3
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 Nb_pv Cl
Final Energy/Atom
-4.1841 eV
Corrected Energy
-37.6573 eV
-37.6573 eV = -37.6573 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 245747
Submitted by
User remarks:
  • High pressure experimental phase
  • Dirubidium niobium(IV) chloride - HT

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)