material

NbAgO3

ID:

mp-12725

DOI:

10.17188/1189145


Tags: Silver niobate - O

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
Unknown
Formation Energy / Atom
-2.164 eV

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

Energy Above Hull / Atom
0.071 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
6.34 g/cm3

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

Decomposes To
Nb2O5 + Ag2O
Band Gap
1.330 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 206.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 145.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 183.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.004 28.0
C (mp-48) <0 0 1> <1 1 1> 0.005 84.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.008 196.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.010 28.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 22.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.011 16.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.026 206.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.028 145.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.040 129.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.042 251.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.047 196.3
Al (mp-134) <1 1 1> <1 1 1> 0.047 28.0
Si (mp-149) <1 1 0> <1 1 0> 0.048 251.9
Al (mp-134) <1 1 0> <1 1 0> 0.048 22.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.049 210.5
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.052 168.3
Al (mp-134) <1 0 0> <1 0 0> 0.053 16.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.055 297.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.056 210.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.078 274.8
Mg (mp-153) <1 0 1> <1 1 0> 0.081 320.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.086 229.0
Cu (mp-30) <1 0 0> <1 0 0> 0.089 64.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.089 64.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.103 206.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.103 81.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.109 196.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.113 145.7
BN (mp-984) <1 0 1> <1 1 0> 0.114 183.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.114 16.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.126 323.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.131 114.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.131 196.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.133 112.2
Cu (mp-30) <1 1 0> <1 1 0> 0.144 206.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.144 45.8
Ni (mp-23) <1 1 1> <1 1 1> 0.151 84.1
CdS (mp-672) <1 1 1> <1 0 0> 0.155 210.5
Ni (mp-23) <1 1 0> <1 1 0> 0.156 68.7
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.161 297.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.165 229.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.169 242.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.172 91.6
TiO2 (mp-390) <1 0 0> <1 1 1> 0.178 112.2
C (mp-66) <1 0 0> <1 0 0> 0.178 64.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
376 97 97 0 0 0
97 376 97 0 0 0
97 97 376 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
3 -0.6 -0.6 0 0 0
-0.6 3 -0.6 0 0 0
-0.6 -0.6 3 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 18.7
Shear Modulus GV
88 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: O Nb_pv Ag
Final Energy/Atom
-7.2935 eV
Corrected Energy
-38.5745 eV
-38.5745 eV = -36.4676 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55649

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)