material

RbAuO2

ID:

mp-7472

DOI:

10.17188/1288476


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-1.147 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbAgO2 (mp-997052) 0.1872 0.000 3
CsAuO2 (mp-997024) 0.2201 0.000 3
KAuO2 (mp-997002) 0.2399 0.000 3
KCuO2 (mp-3982) 0.2410 0.000 3
CsAgO2 (mp-1096933) 0.2488 0.000 3
K3LiIrO4 (mp-561288) 0.7377 0.000 4
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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium dioxoaurate

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)