material

AgPtO2
ID:

mp-997006
DOI:

10.17188/1317124

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
-0.686 eV

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

Energy Above Hull / Atom
0.019 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
9.80 g/cm3

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

Decomposes To
PtO2 + Ag
Band Gap
0.384 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
P2/m [10]
Hall
-P 2y
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.002 99.5
GaAs (mp-2534) <1 1 0> <1 0 -1> 0.011 186.8
Cu (mp-30) <1 1 0> <1 0 -1> 0.013 166.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.013 137.4
ZnSe (mp-1190) <1 1 0> <1 0 -1> 0.015 186.8
Si (mp-149) <1 0 0> <1 0 1> 0.022 240.4
CdS (mp-672) <0 0 1> <1 0 1> 0.023 137.4
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.025 240.4
Ge (mp-32) <1 1 0> <1 0 -1> 0.026 186.8
C (mp-48) <1 1 1> <1 0 -1> 0.029 269.9
LaF3 (mp-905) <0 0 1> <1 0 1> 0.033 137.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.034 258.6
InP (mp-20351) <1 0 0> <0 0 1> 0.034 318.3
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.034 171.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.038 207.2
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.042 206.4
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.044 253.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.045 39.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.048 119.4
BaF2 (mp-1029) <1 1 0> <1 0 -1> 0.050 166.1
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.050 228.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.053 159.2
GdScO3 (mp-5690) <1 0 0> <1 0 -1> 0.053 186.8
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.053 171.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.056 79.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.057 171.7
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.063 249.4
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.066 253.2
Ni (mp-23) <1 0 0> <0 0 1> 0.067 99.5
Te2W (mp-22693) <1 0 1> <0 0 1> 0.068 99.5
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.069 171.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.074 186.8
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.077 199.5
Mg (mp-153) <1 1 0> <1 0 1> 0.079 171.7
AlN (mp-661) <1 0 0> <1 0 -1> 0.079 62.3
Mg (mp-153) <1 1 1> <1 1 1> 0.088 149.6
LiF (mp-1138) <1 1 0> <1 1 -1> 0.092 166.8
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.093 149.6
C (mp-48) <1 0 0> <1 0 1> 0.096 171.7
AlN (mp-661) <0 0 1> <1 0 1> 0.098 34.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.098 290.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.116 240.4
CdS (mp-672) <1 1 1> <0 1 1> 0.116 206.4
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.126 298.4
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 0.131 228.4
AlN (mp-661) <1 1 0> <0 1 0> 0.135 108.5
TbScO3 (mp-31119) <1 0 0> <1 0 -1> 0.136 186.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.138 179.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.139 218.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.142 103.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
205 93 103 0 17 0
93 228 75 0 -2 0
103 75 151 0 -4 0
0 0 0 22 0 15
17 -2 -4 0 33 0
0 0 0 15 0 39
Compliance Tensor Sij (10-12Pa-1)
8.8 -2 -5.1 0 -5.3 0
-2 5.7 -1.5 0 1.3 0
-5.1 -1.5 11 0 3.8 0
0 0 0 62.3 0 -23.3
-5.3 1.3 3.8 0 33.4 0
0 0 0 -23.3 0 34.1
Shear Modulus GV
40 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdAuO2 (mp-997090) 0.5005 0.003 3
AgPdO2 (mp-997038) 0.1652 0.000 3
BaLa2O4 (mp-772798) 0.6531 0.054 3
Ag7(PbO3)3 (mp-531125) 0.6430 0.002 3
Ag2BiO3 (mp-561113) 0.5878 0.001 3
Mg2AgWO6 (mvc-5009) 0.7087 0.097 4
Zn2AgWO6 (mvc-4999) 0.7279 0.097 4
TaZn2CuO6 (mvc-4255) 0.7402 0.144 4
Li2VOF4 (mp-764695) 0.6060 0.011 4
MnAg4(SbS3)2 (mp-6637) 0.7371 0.041 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: Ag Pt O
Final Energy/Atom
-5.0251 eV
Corrected Energy
-43.0101 eV
-43.0101 eV = -40.2010 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)