material

Ca(AgO2)2
ID:

mvc-6537
DOI:

10.17188/1322124

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
-0.011 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
-1.101 eV

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

Energy Above Hull / Atom
0.258 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
5.29 g/cm3

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

Decomposes To
Ca(AgO2)2
Band Gap
0.000 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
Ibmm [74]
Hall
-I 2c 2c
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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.

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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 1 0> 252.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 252.0
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 252.0
AlN (mp-661) <0 0 1> <0 1 1> 221.2
AlN (mp-661) <1 0 0> <0 1 0> 231.5
AlN (mp-661) <1 0 1> <0 0 1> 228.4
AlN (mp-661) <1 1 1> <1 0 1> 228.4
GaAs (mp-2534) <1 1 1> <0 0 1> 274.1
SiC (mp-7631) <0 0 1> <1 0 1> 304.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 304.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 168.0
GaN (mp-804) <0 0 1> <1 1 0> 252.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 182.7
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 121.8
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 252.0
GaN (mp-804) <1 0 0> <0 0 1> 137.1
GaN (mp-804) <1 0 1> <0 0 1> 228.4
GaN (mp-804) <1 1 0> <1 0 1> 228.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 173.6
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 231.5
MgO (mp-1265) <1 0 0> <1 1 1> 286.9
MgO (mp-1265) <1 1 0> <0 0 1> 274.1
SiO2 (mp-6930) <1 0 0> <0 1 1> 221.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 243.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 243.6
KCl (mp-23193) <1 0 0> <0 1 0> 173.6
KCl (mp-23193) <1 1 0> <0 1 0> 57.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 173.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 84.0
TiO2 (mp-2657) <1 0 1> <1 1 1> 286.9
TiO2 (mp-2657) <1 1 0> <0 1 0> 57.9
TiO2 (mp-2657) <1 1 1> <0 1 0> 57.9
DyScO3 (mp-31120) <0 1 1> <0 1 1> 221.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 168.0
InAs (mp-20305) <1 0 0> <1 0 0> 304.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 1> 228.4
C (mp-66) <1 1 1> <0 1 0> 173.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 274.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 243.6
KTaO3 (mp-3614) <1 1 1> <0 1 1> 221.2
GdScO3 (mp-5690) <0 0 1> <1 0 1> 228.4
GdScO3 (mp-5690) <0 1 1> <0 1 1> 221.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 168.0
Mg (mp-153) <0 0 1> <0 0 1> 274.1
Mg (mp-153) <1 0 0> <0 1 0> 289.4
Mg (mp-153) <1 1 0> <1 0 1> 228.4
CdS (mp-672) <0 0 1> <0 1 0> 289.4
CdS (mp-672) <1 0 0> <1 0 1> 228.4
CdS (mp-672) <1 0 1> <1 0 1> 304.5
CdS (mp-672) <1 1 0> <1 0 1> 152.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCrSiO4 (mp-765908) 0.2319 0.053 4
Li2Fe3CoO8 (mp-769884) 0.2305 0.064 4
Li2MnFe3O8 (mp-770757) 0.2371 0.048 4
LiNbNiO4 (mp-772247) 0.2374 0.069 4
LiFeSbO4 (mp-776869) 0.2423 0.000 4
Sn3N4 (mp-16031) 0.3896 0.000 2
Cr3N4 (mp-1014358) 0.3315 0.059 2
In3S4 (mp-556597) 0.3893 0.049 2
Ge3N4 (mp-476) 0.3926 0.109 2
Ni3S4 (mp-1050) 0.3908 0.000 2
CaMn2O4 (mvc-6953) 0.2571 0.165 3
Mg(BiO2)2 (mvc-6512) 0.2063 0.126 3
Zn(BiO2)2 (mvc-6554) 0.2164 0.160 3
Cr(InS2)2 (mp-677093) 0.2289 0.036 3
In2NiS4 (mp-674493) 0.1772 0.091 3
Li4Mn2Fe3Cu3O16 (mp-775455) 0.2915 0.066 5
Li4Ti3Cr2Fe3O16 (mp-771902) 0.3108 0.060 5
Li4Ti3Fe3(CoO8)2 (mp-770327) 0.2766 0.100 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.2557 0.067 5
Li4Mn3Cr2Co3O16 (mp-769581) 0.2749 0.053 5
Li3MnFeCo(PO4)3 (mp-764707) 0.5530 0.017 6
Li3MnFeCo(PO4)3 (mp-764867) 0.5426 0.015 6
Li3MnFeCo(PO4)3 (mp-764804) 0.5435 0.012 6
Li3MnFeCo(PO4)3 (mp-764969) 0.5465 0.062 6
Li3MnFeCo(PO4)3 (mp-764870) 0.5568 0.012 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ag O
Final Energy/Atom
-4.6150 eV
Corrected Energy
-70.2288 eV
-70.2288 eV = -64.6105 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)