material

NiAgO2
ID:

mp-19069
DOI:

10.17188/1193852

Tags: Silver nickel(III) oxide

Material Details

Final Magnetic Moment
1.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.715 eV

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

Energy Above Hull / Atom
0.030 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
6.86 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 73974 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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]
CdS (mp-672) <1 0 1> <0 0 1> 0.009 163.1
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.009 217.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.009 101.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.010 279.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.018 31.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.019 194.2
InP (mp-20351) <1 0 0> <0 0 1> 0.019 248.6
AlN (mp-661) <0 0 1> <0 0 1> 0.025 101.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.025 163.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.030 23.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.034 240.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.035 139.8
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.040 256.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.040 217.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.041 248.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.046 31.1
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.049 225.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.049 217.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.051 279.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.054 209.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.055 310.7
Ni (mp-23) <1 1 1> <0 0 1> 0.056 147.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.065 310.7
C (mp-48) <1 1 0> <1 0 1> 0.067 167.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.076 279.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.077 341.8
GaN (mp-804) <1 1 0> <0 0 1> 0.078 202.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.081 101.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.082 69.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.084 341.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.084 55.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.088 23.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.089 163.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.092 194.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.093 248.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.096 194.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.097 101.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.097 318.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.102 124.3
Cu (mp-30) <1 1 0> <0 0 1> 0.103 93.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.104 101.0
C (mp-48) <1 0 0> <0 0 1> 0.104 209.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.106 233.1
Ni (mp-23) <1 1 0> <0 0 1> 0.109 155.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.112 318.5
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.115 279.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.117 217.5
Au (mp-81) <1 1 0> <0 0 1> 0.120 124.3
AlN (mp-661) <1 0 0> <1 0 0> 0.122 110.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.125 240.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
174 78 80 4 0 0
78 174 80 -4 0 0
80 80 375 0 0 0
4 -4 0 15 0 0
0 0 0 0 15 4
0 0 0 0 4 48
Compliance Tensor Sij (10-12Pa-1)
7.6 -3 -1 -3.1 0 0
-3 7.6 -1 3.1 0 0
-1 -1 3.1 0 0 0
-3.1 3.1 0 68.8 0 0
0 0 0 0 68.8 -6.2
0 0 0 0 -6.2 21.2
Shear Modulus GV
48 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
4.22
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoPtO2 (mp-19210) 0.0873 0.000 3
FeAgO2 (mp-18966) 0.0309 0.009 3
FeAgO2 (mp-19225) 0.0975 0.000 3
NiAgO2 (mp-19284) 0.0054 0.077 3
CoPdO2 (mp-18919) 0.0492 0.225 3
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv Ag O
Final Energy/Atom
-4.4501 eV
Corrected Energy
-21.7155 eV
Uncorrected energy = -17.8005 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV Corrected energy = -21.7155 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73974
Submitted by
User remarks:
  • Silver nickel(III) oxide

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)