material

RbAuO2

ID:

mp-7472

DOI:

10.17188/1288476


Tags: Rubidium dioxoaurate

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
-1.148 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
5.65 g/cm3

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

Decomposes To
Stable
Band Gap
1.461 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.002 290.5
Mg (mp-153) <1 1 1> <1 0 0> 0.005 151.6
SiC (mp-11714) <1 1 0> <0 1 0> 0.011 269.4
C (mp-48) <1 0 0> <1 0 1> 0.013 96.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.015 151.6
PbS (mp-21276) <1 1 0> <0 1 1> 0.019 201.9
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.021 269.3
GaN (mp-804) <1 0 1> <0 1 0> 0.022 269.4
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.025 201.9
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.025 269.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.025 269.4
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.027 269.3
GaN (mp-804) <0 0 1> <0 1 1> 0.030 134.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.030 151.6
GaN (mp-804) <1 1 1> <1 0 0> 0.034 151.6
GaSe (mp-1943) <1 0 1> <0 1 0> 0.034 209.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.035 151.6
CdS (mp-672) <1 1 0> <0 1 1> 0.037 201.9
ZnO (mp-2133) <1 1 0> <0 1 1> 0.037 269.3
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.039 269.3
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.040 269.3
Ni (mp-23) <1 1 1> <0 1 0> 0.041 209.5
Ni (mp-23) <1 1 0> <0 1 0> 0.042 119.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.046 227.3
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.047 299.3
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.048 269.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.049 359.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.050 299.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.050 303.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.051 202.7
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.053 299.3
Cu (mp-30) <1 1 0> <0 0 1> 0.062 301.5
Si (mp-149) <1 0 0> <1 0 0> 0.064 151.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.068 75.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.068 75.8
BN (mp-984) <0 0 1> <0 1 0> 0.068 149.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.069 151.6
Ge (mp-32) <1 0 0> <1 0 0> 0.070 303.1
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.072 329.3
Si (mp-149) <1 1 0> <0 0 1> 0.073 301.5
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.074 134.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.074 301.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.076 180.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.079 75.8
BN (mp-984) <1 0 1> <1 0 0> 0.080 303.1
Mg (mp-153) <1 0 0> <0 1 0> 0.080 179.6
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.080 201.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.088 81.5
NaCl (mp-22862) <1 1 0> <0 1 1> 0.089 134.6
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.091 269.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 24 11 0 0 0
24 57 19 0 0 0
11 19 19 0 0 0
0 0 0 7 0 0
0 0 0 0 5 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.6 -1.5 0 0 0
-2.6 26.6 -24.1 0 0 0
-1.5 -24.1 75.6 0 0 0
0 0 0 133.8 0 0
0 0 0 0 202.6 0
0 0 0 0 0 90.8
Shear Modulus GV
16 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
5.79
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.37 0.00 0.20
0.00 5.50 0.00
0.20 0.00 2.85
Dielectric Tensor εij (total)
4.69 -0.05 0.16
-0.05 6.82 0.03
0.16 0.03 5.05
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.57
Polycrystalline dielectric constant εpoly
(total)
5.52
Refractive Index n
1.89
Potentially ferroelectric?
True

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2Na2IrO4 (mp-555091) 0.7349 0.000 4
K2Na2IrO4 (mp-559878) 0.6494 0.000 4
Li3VO3F2 (mp-764231) 0.6929 0.112 4
CsAuO2 (mp-997024) 0.1946 0.000 3
KAuO2 (mp-997002) 0.1939 0.000 3
KAgO2 (mp-997088) 0.2243 0.000 3
RbAgO2 (mp-997052) 0.1533 0.000 3
KCuO2 (mp-3982) 0.2739 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
72
U Values
--
Pseudopotentials
VASP PAW: O Rb_sv Au
Final Energy/Atom
-4.3243 eV
Corrected Energy
-37.4037 eV
-37.4037 eV = -34.5945 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15116

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)