material

TaNO

ID:

mp-4165

DOI:

10.17188/1207911


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
NM
Formation Energy / Atom
-2.281 eV

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

Energy Above Hull / Atom
0.000 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
10.70 g/cm3

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

Decomposes To
Stable
Band Gap
1.984 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 1032 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 -1> 334.8
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 284.1
AlN (mp-661) <0 0 1> <0 1 1> 181.1
AlN (mp-661) <1 0 0> <0 0 1> 76.2
AlN (mp-661) <1 0 1> <1 0 1> 158.7
AlN (mp-661) <1 1 0> <1 0 -1> 133.9
AlN (mp-661) <1 1 1> <0 1 0> 180.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 119.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 259.0
GaAs (mp-2534) <1 0 0> <0 0 1> 127.0
GaAs (mp-2534) <1 1 0> <1 0 1> 317.5
GaAs (mp-2534) <1 1 1> <0 1 1> 181.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 203.2
GaN (mp-804) <0 0 1> <1 1 -1> 169.1
GaN (mp-804) <1 0 0> <1 0 0> 132.5
GaN (mp-804) <1 0 1> <1 1 -1> 169.1
GaN (mp-804) <1 1 0> <1 0 0> 238.5
GaN (mp-804) <1 1 1> <0 0 1> 127.0
SiO2 (mp-6930) <0 0 1> <0 1 1> 108.7
SiO2 (mp-6930) <1 0 0> <1 0 -1> 167.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 238.1
SiO2 (mp-6930) <1 1 0> <1 0 -1> 334.8
SiO2 (mp-6930) <1 1 1> <0 1 1> 253.6
KCl (mp-23193) <1 0 0> <0 0 1> 203.2
KCl (mp-23193) <1 1 0> <1 0 0> 238.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 127.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 259.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> 277.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 127.0
DyScO3 (mp-31120) <1 1 1> <1 0 0> 212.0
InAs (mp-20305) <1 0 0> <0 0 1> 330.2
InAs (mp-20305) <1 1 1> <0 1 1> 326.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 127.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 317.5
ZnSe (mp-1190) <1 1 1> <0 1 1> 181.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 127.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 206.6
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 200.9
CdS (mp-672) <0 0 1> <0 1 1> 181.1
CdS (mp-672) <1 0 0> <1 1 0> 111.0
CdS (mp-672) <1 0 1> <0 1 0> 232.4
CdS (mp-672) <1 1 0> <1 1 -1> 296.0
CdS (mp-672) <1 1 1> <0 1 1> 253.6
LiF (mp-1138) <1 0 0> <0 0 1> 127.0
LiF (mp-1138) <1 1 0> <1 1 -1> 169.1
LiF (mp-1138) <1 1 1> <1 0 -1> 200.9
Te2W (mp-22693) <0 0 1> <1 0 0> 132.5
Te2W (mp-22693) <0 1 0> <0 0 1> 330.2
Te2W (mp-22693) <0 1 1> <0 1 0> 180.8
Te2W (mp-22693) <1 1 1> <1 1 0> 111.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.75 0.00 0.16
0.00 9.77 0.00
0.16 0.00 7.94
Dielectric Tensor εij (total)
22.87 0.00 2.00
0.00 36.17 0.00
2.00 0.00 23.01
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.82
Polycrystalline dielectric constant εpoly
(total)
27.35
Refractive Index n
2.97
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiOF (mp-752496) 0.2370 0.096 3
DySCl (mp-561307) 0.2908 0.000 3
NbNO (mp-781710) 0.2069 0.025 3
ScOF (mp-4661) 0.3247 0.000 3
NbNO (mp-7596) 0.1052 0.000 3
ZrO2 (mp-2858) 0.2258 0.000 2
HfO2 (mp-775757) 0.2887 0.010 2
HfO2 (mp-352) 0.2662 0.000 2
ZrO2 (mp-776404) 0.2805 0.009 2
CeSe2 (mp-1080853) 0.2954 0.029 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

XRD patterns for i)as-prepared TaON powder; ii)TaON film scraped from the FTO surface after screen-printing and sintering at 500C; iii)TaON film treated with ethanolic TiCl4 (20mm, 0.6mL), sint [...]
Nanoparticulate Ta2O5 and a mixed oxide of zirconium and tantalum as the precursors for TaON and ZrxTa1xO1+xN1x were prepared by the polymerized complex method [24] as follows. Ta2O5 and the mixed o [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TaNO.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv N O
Final Energy/Atom
-10.2992 eV
Corrected Energy
-127.7819 eV
Uncorrected energy = -123.5899 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV Corrected energy = -127.7819 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2363
  • 192423
  • 187412
  • 192273
  • 1032
  • 98662
Submitted by
User remarks:
  • Tantalum nitride 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)