material
SrTaNO2
ID:
mp-754625
DOI:
10.17188/1289494
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-2.743 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density7.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrTaNO2 |
Band Gap1.081 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 209.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 235.1 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 235.1 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 329.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 67.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 329.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 115.1 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 235.1 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 248.7 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 67.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.0 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 115.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 47.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 235.1 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 268.3 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 329.1 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 235.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 248.7 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 187.0 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 163.8 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 235.1 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 280.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 81.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 235.1 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 235.1 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 329.1 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 94.0 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 282.1 |
| Mg (mp-153) | <1 0 1> | <1 1 1> | 248.7 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 141.0 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 94.0 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 187.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 268.3 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 235.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 47.0 |
| SiC (mp-11714) | <0 0 1> | <1 0 0> | 235.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 115.1 |
| MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 201.2 |
| MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 268.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 329.1 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 245.7 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 201.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 268.3 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 67.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 187.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 47.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 115.1 |
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.
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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 8.26 | -0.00 | 0.02 |
| -0.00 | 6.03 | -0.00 |
| 0.02 | -0.00 | 7.15 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 23.31 | 0.00 | 3.10 |
| 0.00 | 299.40 | 0.00 |
| 3.10 | 0.00 | 138.27 |
Polycrystalline dielectric constant
εpoly∞
7.15
|
Polycrystalline dielectric constant
εpoly
153.66
|
Refractive Index n2.67 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrTiO3 (mp-4651) | 0.3303 | 0.000 | 3 |
| KMnF3 (mp-565920) | 0.3324 | 0.001 | 3 |
| CaSiO3 (mp-3387) | 0.3434 | 0.241 | 3 |
| BaZrO3 (mp-1019544) | 0.3174 | 0.000 | 3 |
| LaAlO3 (mp-1080080) | 0.3485 | 0.001 | 3 |
| Sr2FeMoO6 (mp-905403) | 0.2610 | 0.001 | 4 |
| Ba2YTaO6 (mp-12385) | 0.3196 | 0.000 | 4 |
| Ba2HoTaO6 (mp-13000) | 0.2978 | 0.000 | 4 |
| Sr2MgOsO6 (mp-1078180) | 0.2727 | 0.000 | 4 |
| Sr2TiMoO6 (mp-1078580) | 0.2327 | 0.027 | 4 |
| NaSr8NdTi10O30 (mp-695470) | 0.3490 | 0.011 | 5 |
| NaSr2LaTi4O12 (mp-694876) | 0.3552 | 0.013 | 5 |
| NaSr3LaTi5O15 (mp-40830) | 0.3919 | 0.000 | 5 |
| NaSr9Fe5(MoO6)5 (mp-706231) | 0.2896 | 0.020 | 5 |
| Na3Sr4La3Ti10O30 (mp-695582) | 0.3871 | 0.012 | 5 |
| Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4763 | 0.065 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ta_pv N O |
Final Energy/Atom-8.7407 eV |
Corrected Energy-180.4332 eV
-180.4332 eV = -174.8149 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)