material

RbBr

ID:

mp-22867

DOI:

10.17188/1199033


Tags: Rubidium bromide

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
Unknown
Formation Energy / Atom
-1.773 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
3.16 g/cm3

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

Decomposes To
Stable
Band Gap
4.193 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 ↑ ↓

  • 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]
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 247.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 197.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 256.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 139.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 256.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 247.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 247.0
Ni (mp-23) <1 1 1> <1 1 1> 0.002 85.5
Ni (mp-23) <1 1 0> <1 1 0> 0.002 69.9
Ni (mp-23) <1 0 0> <1 0 0> 0.003 49.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 197.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.004 139.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 247.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 247.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 85.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 85.5
Ge (mp-32) <1 1 0> <1 1 0> 0.016 139.7
Al (mp-134) <1 1 1> <1 1 1> 0.017 85.5
Al (mp-134) <1 1 0> <1 1 0> 0.018 69.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.019 247.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.022 279.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.022 209.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.023 247.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.034 85.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.034 256.6
C (mp-48) <0 0 1> <1 1 0> 0.034 209.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.035 69.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.035 85.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.037 69.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.040 279.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.049 197.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.050 247.0
NaCl (mp-22862) <1 1 1> <1 1 0> 0.056 279.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.056 139.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.057 279.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.063 209.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.063 345.7
AlN (mp-661) <1 0 0> <1 0 0> 0.069 247.0
Mg (mp-153) <0 0 1> <1 0 0> 0.069 345.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.073 345.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.076 247.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.084 197.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.085 85.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.095 279.4
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.099 171.1
Mg (mp-153) <1 1 1> <1 0 0> 0.100 247.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.102 209.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.104 148.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.108 197.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.116 279.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 6 6 0 0 0
6 30 6 0 0 0
6 6 30 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
36.1 -6 -6 0 0 0
-6 36.1 -6 0 0 0
-6 -6 36.1 0 0 0
0 0 0 238.2 0 0
0 0 0 0 238.2 0
0 0 0 0 0 238.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.45 0.00 -0.00
0.00 2.45 -0.00
-0.00 -0.00 2.45
Dielectric Tensor εij (total)
5.69 0.00 -0.00
0.00 5.69 -0.00
-0.00 -0.00 5.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.45
Polycrystalline dielectric constant εpoly
(total)
5.69
Refractive Index n
1.57
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Br Rb_sv
Final Energy/Atom
-3.0703 eV
Corrected Energy
-6.1406 eV
-6.1406 eV = -6.1406 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18017
  • 44286
  • 53845
  • 53830
  • 22167

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)