material

RbAgO2

ID:

mp-997108

DOI:

10.17188/1268566


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
-1.018 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 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
4.01 g/cm3

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

Decomposes To
RbAgO2
Band Gap
1.168 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 99.2
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 297.6
AlN (mp-661) <1 0 0> <1 0 0> 111.4
AlN (mp-661) <1 0 1> <0 1 0> 238.8
AlN (mp-661) <1 1 1> <0 1 0> 199.0
CeO2 (mp-20194) <1 0 0> <1 1 0> 273.8
CeO2 (mp-20194) <1 1 0> <1 0 -1> 215.2
BaF2 (mp-1029) <1 1 0> <0 1 1> 231.9
GaN (mp-804) <0 0 1> <0 0 1> 198.8
GaN (mp-804) <1 0 0> <0 1 0> 318.4
GaN (mp-804) <1 0 1> <0 1 0> 238.8
GaN (mp-804) <1 1 0> <0 1 0> 119.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 358.2
SiO2 (mp-6930) <1 0 0> <0 1 0> 199.0
SiO2 (mp-6930) <1 0 1> <0 1 1> 309.2
SiO2 (mp-6930) <1 1 1> <0 1 1> 154.6
KCl (mp-23193) <1 1 0> <0 1 1> 231.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 331.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 358.2
KTaO3 (mp-3614) <1 1 0> <0 1 0> 159.2
CdS (mp-672) <0 0 1> <1 0 0> 278.5
CdS (mp-672) <1 0 0> <0 1 1> 231.9
CdS (mp-672) <1 0 1> <1 0 -1> 286.9
CdS (mp-672) <1 1 0> <0 1 0> 238.8
LiF (mp-1138) <1 0 0> <1 0 0> 167.1
LiF (mp-1138) <1 1 0> <1 0 0> 167.1
Te2W (mp-22693) <0 0 1> <1 0 1> 198.4
Te2W (mp-22693) <0 1 0> <0 0 1> 331.3
Te2W (mp-22693) <1 0 0> <1 0 -1> 286.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 198.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 132.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 66.3
TePb (mp-19717) <1 0 0> <0 1 0> 358.2
TePb (mp-19717) <1 1 0> <0 1 1> 231.9
TePb (mp-19717) <1 1 1> <1 0 1> 297.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 273.8
Te2Mo (mp-602) <1 1 0> <1 1 0> 273.8
Ag (mp-124) <1 0 0> <0 1 0> 159.2
Ag (mp-124) <1 1 0> <1 0 0> 222.8
Ag (mp-124) <1 1 1> <1 1 0> 273.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 331.3
GaSe (mp-1943) <0 0 1> <0 0 1> 265.1
BN (mp-984) <0 0 1> <0 1 0> 278.6
BN (mp-984) <1 0 0> <1 1 1> 213.8
BN (mp-984) <1 0 1> <1 1 0> 205.4
BN (mp-984) <1 1 1> <0 1 0> 238.8
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 297.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 278.5
MoS2 (mp-1434) <0 0 1> <1 1 -1> 246.1
MoS2 (mp-1434) <1 0 0> <1 0 1> 198.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 21 4 0 7 0
21 31 29 0 -2 0
4 29 84 0 1 0
0 0 0 9 0 1
7 -2 1 0 12 0
0 0 0 1 0 5
Compliance Tensor Sij (10-12Pa-1)
71.8 -75.6 23.1 0 -57.4 0
-75.6 129.5 -41.7 0 71.1 0
23.1 -41.7 25.3 0 -23.3 0
0 0 0 120.3 0 -29.4
-57.4 71.1 -23.3 0 131.7 0
0 0 0 -29.4 0 210
Shear Modulus GV
12 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
5.64
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbAuO2 (mp-7472) 0.5149 0.000 3
RbAgO2 (mp-997052) 0.5115 0.000 3
KAgO2 (mp-997102) 0.1674 0.009 3
KCuO2 (mp-3982) 0.4984 0.000 3
K3(NiO2)2 (mp-32340) 0.5040 0.000 3
K3LiIrO4 (mp-561288) 0.6222 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: Rb_sv Ag O
Final Energy/Atom
-4.0849 eV
Corrected Energy
-35.4880 eV
-35.4880 eV = -32.6789 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)