material

RbCl

ID:

mp-23295

DOI:

10.17188/1199402


Tags: Rubidium chloride Rubidium chloride - beta

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
-2.243 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
2.67 g/cm3

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

Decomposes To
Stable
Band Gap
4.839 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]
Si (mp-149) <1 1 0> <1 1 0> 0.000 126.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 126.9
BN (mp-984) <0 0 1> <1 1 1> 0.001 310.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.001 233.2
Ag (mp-124) <1 0 0> <1 0 0> 0.002 224.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 179.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 253.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.006 224.4
Ni (mp-23) <1 1 0> <1 1 0> 0.006 190.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.013 190.4
AlN (mp-661) <0 0 1> <1 1 1> 0.015 310.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 190.4
Cu (mp-30) <1 0 0> <1 0 0> 0.018 224.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 89.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.020 126.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.022 233.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.028 310.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.029 77.7
WS2 (mp-224) <1 1 1> <1 1 0> 0.029 317.3
InP (mp-20351) <1 0 0> <1 0 0> 0.030 179.5
Ge (mp-32) <1 1 1> <1 1 1> 0.033 233.2
Ge (mp-32) <1 1 0> <1 1 0> 0.035 190.4
Ni (mp-23) <1 0 0> <1 0 0> 0.036 224.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.036 126.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.039 253.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.041 224.4
Mg (mp-153) <0 0 1> <1 1 0> 0.043 317.3
GaTe (mp-542812) <1 0 0> <1 1 0> 0.043 317.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.044 317.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.044 317.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.057 253.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.058 126.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.059 190.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.059 233.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.059 190.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.060 314.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.060 310.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.061 190.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.063 155.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.068 224.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.071 317.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.072 44.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.073 77.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.074 224.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.076 63.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.076 314.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.078 317.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.078 233.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.079 253.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.080 317.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 6 6 0 0 0
6 32 6 0 0 0
6 6 32 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)
32.9 -5 -5 0 0 0
-5 32.9 -5 0 0 0
-5 -5 32.9 0 0 0
0 0 0 190.4 0 0
0 0 0 0 190.4 0
0 0 0 0 0 190.4
Shear Modulus GV
8 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
1.09
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.28 0.00 -0.00
0.00 2.28 -0.00
-0.00 -0.00 2.28
Dielectric Tensor εij (total)
5.65 0.00 -0.00
0.00 5.65 -0.00
-0.00 -0.00 5.64
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.28
Polycrystalline dielectric constant εpoly
(total)
5.65
Refractive Index n
1.51
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: Cl Rb_sv
Final Energy/Atom
-3.3524 eV
Corrected Energy
-6.7048 eV
-6.7048 eV = -6.7048 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18016
  • 61538
  • 53829
  • 162798
  • 23761
  • 53844
  • 22166
  • 44285

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)