material

Rb7Au5O2

ID:

mp-510076

DOI:

10.17188/1262828


Tags: Rubidium gold auride oxide (7/1/4/2) Rubidium auride - trirubidium aurate(I) (4/1) Trirubidium aurate(I) tetrakis(rubidium auride)

Material Details

Final Magnetic Moment
-0.002 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
-0.706 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
5.73 g/cm3

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

Decomposes To
Stable
Band Gap
0.627 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
Immm [71]
Hall
-I 2 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 ↑ ↓

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <0 0 1> 110.1
AlN (mp-661) <1 0 1> <0 1 0> 197.4
AlN (mp-661) <1 1 1> <0 1 0> 197.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 296.1
GaAs (mp-2534) <1 0 0> <0 1 0> 98.7
GaAs (mp-2534) <1 1 0> <0 0 1> 275.3
GaN (mp-804) <0 0 1> <1 0 0> 161.2
GaN (mp-804) <1 1 1> <0 0 1> 330.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 189.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 189.0
DyScO3 (mp-31120) <1 0 0> <0 1 1> 226.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 55.1
InAs (mp-20305) <1 0 0> <0 1 0> 296.1
C (mp-66) <1 0 0> <0 0 1> 220.2
C (mp-66) <1 1 0> <0 1 0> 197.4
ZnSe (mp-1190) <1 0 0> <0 1 0> 98.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 275.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 98.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 165.2
KTaO3 (mp-3614) <1 1 1> <0 1 1> 113.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 165.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 275.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 55.1
LiF (mp-1138) <1 0 0> <0 1 0> 98.7
LiF (mp-1138) <1 1 0> <0 0 1> 165.2
LiF (mp-1138) <1 1 1> <0 1 1> 113.0
Te2W (mp-22693) <0 1 1> <0 1 0> 296.1
GdScO3 (mp-5690) <1 1 0> <0 1 0> 197.4
Mg (mp-153) <1 1 1> <0 0 1> 330.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 275.3
Ag (mp-124) <1 0 0> <0 0 1> 275.3
Ag (mp-124) <1 1 0> <0 1 0> 98.7
Ag (mp-124) <1 1 1> <0 1 0> 296.1
PbS (mp-21276) <1 0 0> <0 1 0> 296.1
GaP (mp-2490) <1 0 0> <0 1 0> 296.1
InP (mp-20351) <1 0 0> <0 0 1> 275.3
InP (mp-20351) <1 1 0> <0 1 0> 98.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 189.0
TbScO3 (mp-31119) <1 0 0> <0 1 1> 226.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 55.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 330.3
Ni (mp-23) <1 1 0> <0 0 1> 330.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 330.3
Al (mp-134) <1 0 0> <0 1 0> 98.7
Al (mp-134) <1 1 0> <0 0 1> 165.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 165.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 189.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 330.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 161.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 296.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 9 7 0 0 0
9 19 8 0 0 0
7 8 27 0 0 0
0 0 0 2 0 0
0 0 0 0 7 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
28 -11.1 -4.3 0 0 0
-11.1 62.4 -15.1 0 0 0
-4.3 -15.1 42.9 0 0 0
0 0 0 567.5 0 0
0 0 0 0 150 0
0 0 0 0 0 127.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
2.99
Poisson's Ratio
0.31

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs7Au5O2 (mp-510075) 0.2337 0.000 3
NdTa3O9 (mp-758331) 0.7310 0.019 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
216
U Values
--
Pseudopotentials
VASP PAW: Au Rb_sv O
Final Energy/Atom
-2.9626 eV
Corrected Energy
-42.8817 eV
-42.8817 eV = -41.4771 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95825
  • 411333
  • 91309

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)