material

RbAgO

ID:

mp-8603

DOI:

10.17188/1309177


Tags: High pressure experimental phase Rubidium silver oxide (1/1/1)

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
-1.014 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
4.49 g/cm3

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

Decomposes To
Stable
Band Gap
1.417 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 ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 1> <1 0 0> 0.000 181.4
Cu (mp-30) <1 0 0> <0 0 1> 0.001 104.9
Ni (mp-23) <1 0 0> <0 0 1> 0.002 209.8
Au (mp-81) <1 1 1> <1 0 0> 0.002 60.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.003 104.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.008 181.4
GaN (mp-804) <1 0 1> <1 1 0> 0.009 171.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.012 209.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.013 120.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.013 120.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.013 302.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.013 209.8
Ag (mp-124) <1 1 1> <1 0 0> 0.015 60.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.016 181.4
Al (mp-134) <1 0 0> <0 0 1> 0.029 209.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.030 104.9
Mg (mp-153) <1 0 1> <1 1 0> 0.037 171.0
C (mp-66) <1 1 0> <1 0 0> 0.057 181.4
C (mp-66) <1 0 0> <1 1 0> 0.061 256.5
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.073 302.3
Ag (mp-124) <1 1 0> <1 0 0> 0.075 120.9
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.090 302.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.100 256.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.106 60.5
Au (mp-81) <1 1 0> <1 0 0> 0.110 120.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.120 302.3
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.127 171.0
C (mp-66) <1 1 1> <1 0 0> 0.128 181.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.140 181.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.151 209.8
Cu (mp-30) <1 1 0> <1 0 0> 0.155 181.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.160 256.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.168 302.3
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.169 302.3
InP (mp-20351) <1 0 0> <1 0 0> 0.174 241.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.176 256.5
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.178 181.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.180 171.0
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.181 181.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.183 120.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.186 209.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.186 181.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.189 181.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.194 256.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.199 256.5
GaN (mp-804) <1 0 0> <1 0 0> 0.214 302.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.222 256.5
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.229 302.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.230 171.0
Ge (mp-32) <1 1 0> <1 0 0> 0.232 241.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 14 14 0 0 0
14 41 19 0 0 0
14 19 41 0 0 0
0 0 0 14 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
26.5 -6.1 -6.1 0 0 0
-6.1 31.9 -12.3 0 0 0
-6.1 -12.3 31.9 0 0 0
0 0 0 72.4 0 0
0 0 0 0 144.1 0
0 0 0 0 0 144.1
Shear Modulus GV
11 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCuO (mp-7470) 0.2898 0.000 3
CsAgO (mp-8666) 0.2000 0.000 3
KAgO (mp-3074) 0.2027 0.000 3
RbAuO (mp-10547) 0.2037 0.000 3
KCuO (mp-7911) 0.1821 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
None
U Values
--
Pseudopotentials
VASP PAW: O Rb_sv Ag
Final Energy/Atom
-3.6923 eV
Corrected Energy
-47.1172 eV
-47.1172 eV = -44.3081 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40155
  • 188526
  • 49753
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium silver oxide

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)