material

Ni(AgO)2

ID:

mp-19405

DOI:

10.17188/1194415


Tags: Delafossite Disilver nickel dioxide Disilver nickel(II) oxide Disilver nickel oxide

Material Details

Final Magnetic Moment
1.571 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
-0.512 eV

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

Energy Above Hull / Atom
0.059 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
8.21 g/cm3

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

Decomposes To
Ag2O + 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 151.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 198.9
InP (mp-20351) <1 1 1> <0 0 1> 0.006 246.7
GaN (mp-804) <1 0 0> <0 0 1> 0.008 151.2
Al (mp-134) <1 1 1> <0 0 1> 0.017 198.9
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.023 222.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.023 191.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.026 143.2
AlN (mp-661) <1 1 1> <0 0 1> 0.026 254.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 127.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.028 55.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.028 222.8
BN (mp-984) <0 0 1> <0 0 1> 0.030 71.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.035 198.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.042 222.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.045 127.3
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.045 230.8
Mg (mp-153) <1 0 0> <0 0 1> 0.046 151.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.048 198.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.051 198.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.054 198.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.054 23.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.055 151.2
C (mp-48) <1 1 1> <0 0 1> 0.056 167.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.060 71.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.062 254.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.070 47.7
Te2W (mp-22693) <1 0 0> <0 0 1> 0.077 294.4
GaTe (mp-542812) <0 1 0> <0 0 1> 0.079 191.0
Mg (mp-153) <1 1 0> <0 0 1> 0.079 143.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.082 167.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.084 198.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.085 326.2
AlN (mp-661) <1 1 0> <0 0 1> 0.086 326.2
Ni (mp-23) <1 1 1> <0 0 1> 0.087 151.2
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.087 230.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.092 326.2
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.093 213.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.093 310.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.098 127.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.101 31.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.102 127.3
CdS (mp-672) <1 0 0> <0 0 1> 0.105 198.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.107 122.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.114 191.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.119 222.8
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.119 213.8
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.125 246.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.127 286.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 85 104 -6 -0 0
85 179 104 6 0 0
104 104 188 0 -0 0
-6 6 0 17 0 0
-0 0 -0 0 17 -6
0 0 0 0 -6 47
Compliance Tensor Sij (10-12Pa-1)
8.9 -2.2 -3.8 3.8 0 0
-2.2 8.9 -3.8 -3.8 0 0
-3.8 -3.8 9.5 0 0 0
3.8 -3.8 0 61.3 0 0
0 0 0 0 61.3 7.6
0 0 0 0 7.6 22.2
Shear Modulus GV
33 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.39

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
-4.0606 eV
Corrected Energy
-23.8713 eV
-23.8713 eV = -20.3028 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160576
  • 160577
  • 160578
  • 160579
  • 160580
  • 160581
  • 160582
  • 172558
  • 172559
  • 416373
  • 416374
  • 412279
  • 160574
  • 160575

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)