material

NiAgO2

ID:

mp-19284

DOI:

10.17188/1194175


Tags: Silver(I) niccolate(III) - 2H

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.675 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
6.87 g/cm3

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

Decomposes To
AgO + NiO
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 101.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.005 31.2
C (mp-48) <1 0 0> <1 1 0> 0.007 191.9
AlN (mp-661) <0 0 1> <0 0 1> 0.009 101.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.010 218.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.013 23.4
CdS (mp-672) <1 0 1> <0 0 1> 0.014 163.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.016 241.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.020 140.2
InP (mp-20351) <1 0 0> <0 0 1> 0.023 249.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.023 280.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.023 31.2
Ni (mp-23) <1 1 1> <0 0 1> 0.030 148.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.034 218.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.038 194.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.039 218.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.039 210.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.045 163.6
GaN (mp-804) <1 1 0> <0 0 1> 0.050 202.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.050 70.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.055 23.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.058 194.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.060 280.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.061 342.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.062 194.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.064 249.3
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.065 225.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.065 342.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.066 124.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.068 163.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.080 311.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.081 249.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.083 319.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.084 184.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.085 249.3
BN (mp-984) <0 0 1> <0 0 1> 0.086 70.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.087 218.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.090 110.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.092 225.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.093 311.6
GaTe (mp-542812) <0 1 0> <0 0 1> 0.103 187.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.107 218.1
C (mp-48) <1 0 1> <1 0 0> 0.108 221.6
Al (mp-134) <1 1 1> <0 0 1> 0.113 194.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.116 101.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.121 218.1
Cu (mp-30) <1 1 0> <0 0 1> 0.124 93.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.129 319.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.135 101.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.143 342.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 79 79 0 0 0
79 168 79 0 0 0
79 79 368 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
7.9 -3.2 -1 0 0 0
-3.2 7.9 -1 0 0 0
-1 -1 3.2 0 0 0
0 0 0 67.5 0 0
0 0 0 0 67.5 0
0 0 0 0 0 22.3
Shear Modulus GV
46 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
3.85
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Ni_pv Ag
Final Energy/Atom
-4.4028 eV
Corrected Energy
-42.3594 eV
-42.3594 eV = -35.2223 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 415451

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)