material

RbO2

ID:

mp-12105

DOI:

10.17188/1188578


Tags: Rubidium peroxide (1/2) Rubidium oxide (1/2) Rubidium peroxide - II

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
Unknown
Formation Energy / Atom
-0.968 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
3.14 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
I4/mmm [139]
Hall
-I 4 2
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 ↑ ↓

  • 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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 88.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 88.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 88.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.001 172.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 158.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.002 158.3
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.002 272.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.003 228.7
Au (mp-81) <1 1 0> <0 0 1> 0.003 123.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.004 275.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.004 316.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.005 316.7
AlN (mp-661) <1 0 1> <1 1 0> 0.005 125.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.006 228.7
CdS (mp-672) <0 0 1> <0 0 1> 0.007 123.1
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.008 172.1
GaN (mp-804) <1 1 1> <1 0 1> 0.008 275.3
Ag (mp-124) <1 1 0> <0 0 1> 0.009 123.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.012 177.5
InP (mp-20351) <1 0 0> <0 0 1> 0.012 35.2
Au (mp-81) <1 1 1> <0 0 1> 0.012 334.3
BN (mp-984) <0 0 1> <1 0 0> 0.013 266.2
GaTe (mp-542812) <0 0 1> <0 0 1> 0.015 228.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.016 136.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.020 334.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.021 207.1
Au (mp-81) <1 0 0> <0 0 1> 0.021 17.6
CdS (mp-672) <1 0 1> <0 0 1> 0.022 193.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.023 88.0
AlN (mp-661) <1 1 1> <0 0 1> 0.024 316.7
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.026 172.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.028 369.4
TiO2 (mp-390) <1 1 0> <1 0 0> 0.030 207.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.030 88.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.031 316.7
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.033 334.7
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.034 90.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.039 236.7
Al (mp-134) <1 1 0> <1 0 0> 0.041 207.1
Ni (mp-23) <1 1 0> <1 0 0> 0.043 207.1
Mg (mp-153) <1 0 0> <1 0 0> 0.044 147.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.044 88.0
Ag (mp-124) <1 0 0> <0 0 1> 0.044 17.6
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.045 226.9
C (mp-48) <0 0 1> <0 0 1> 0.045 52.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.046 207.1
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.047 90.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.051 240.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.052 158.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.052 70.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 22 6 0 0 0
22 31 6 0 -0 0
6 6 56 -0 -0 0
0 0 -0 4 -0 0
0 -0 -0 -0 4 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
62.7 -43.5 -2.1 0 0 0
-43.5 62.7 -2.1 0 0 0
-2.1 -2.1 18.2 0 0 0
0 0 0 247.4 0 0
0 0 0 0 247.4 0
0 0 0 0 0 64
Shear Modulus GV
10 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
3.47
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: O Rb_sv
Final Energy/Atom
-4.4831 eV
Corrected Energy
-13.7413 eV
-13.7413 eV = -13.4494 eV (uncorrected energy) - 0.2920 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647338
  • 180564
  • 647341

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)