Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.281 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density10.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.984 eVIn 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. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
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.
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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∞
8.82
|
Polycrystalline dielectric constant
εpoly
27.35
|
Refractive Index n2.97 |
Potentially ferroelectric?Unknown |
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 |
Explore more synthesis descriptions for materials of composition TaNO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP 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
|
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)