material

Rb2WBr6

ID:

mp-29481

DOI:

10.17188/1203960


Tags: High pressure experimental phase Dirubidium hexabromotungstate(IV)

Material Details

Final Magnetic Moment
2.000 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
-1.083 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
4.40 g/cm3

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

Decomposes To
Stable
Band Gap
0.012 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
We have not yet calculated a detailed bandstructure for this material

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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 164.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 164.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 116.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.008 164.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.011 164.8
Cu (mp-30) <1 0 0> <1 0 0> 0.016 116.6
Cu (mp-30) <1 1 0> <1 1 0> 0.017 164.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 233.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.027 164.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.029 164.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.033 164.8
AlN (mp-661) <1 1 0> <1 1 0> 0.034 164.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.037 164.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.038 233.1
Mg (mp-153) <1 1 0> <1 0 0> 0.040 116.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.043 164.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.046 164.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.048 233.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.049 164.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.056 116.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.076 164.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.076 233.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.077 116.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.094 164.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.099 116.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.101 233.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.108 164.8
AlN (mp-661) <1 0 0> <1 0 0> 0.132 233.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.268 116.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 14 14 0 0 0
14 16 14 0 0 0
14 14 16 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
249.9 -113.5 -113.5 0 0 0
-113.5 249.9 -113.5 0 0 0
-113.5 -113.5 249.9 0 0 0
0 0 0 146.6 0 0
0 0 0 0 146.6 0
0 0 0 0 0 146.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
3.79
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2PbCl6 (mp-23425) 0.0064 0.000 3
Cs2TeCl6 (mp-23465) 0.0041 0.000 3
K2PtBr6 (mp-27691) 0.0000 0.000 3
Cs2SnBr6 (mp-641923) 0.0036 0.000 3
K2ReBr6 (mp-23021) 0.0104 0.000 3
Cs4TlSbCl12 (mp-650007) 0.7306 0.000 4
LiMgH6Ir (mp-866640) 0.2916 0.000 4
Rb19O3 (mp-779582) 0.6194 0.035 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: Br Rb_sv W_pv
Final Energy/Atom
-3.8240 eV
Corrected Energy
-34.4159 eV
-34.4159 eV = -34.4159 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 402439
Submitted by
User remarks:
  • High pressure experimental phase
  • Dirubidium hexabromotungstate(IV)

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)