material
Nb12O29
ID:
mp-510554
DOI:
10.17188/1262998
Final Magnetic Moment0.528 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-3.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbO2 + Nb2O5 |
Band Gap0.078 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 |
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
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 245.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 247.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 185.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 247.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 185.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 309.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 185.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 185.9 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 242.9 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 309.9 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 242.9 |
| Ag (mp-124) | <1 1 1> | <1 0 -1> | 242.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 242.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 247.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 247.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 163.6 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 185.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 247.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 309.9 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.3 |
| MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 309.9 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 247.9 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 124.0 |
| Au (mp-81) | <1 1 0> | <1 0 -1> | 242.9 |
| Au (mp-81) | <1 1 1> | <1 0 -1> | 242.9 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 309.9 |
| C (mp-48) | <1 0 0> | <1 0 0> | 247.9 |
| C (mp-48) | <1 1 0> | <1 0 -1> | 161.9 |
| NaCl (mp-22862) | <1 1 0> | <1 0 0> | 185.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 185.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 247.9 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 185.9 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 309.9 |
| ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 247.9 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 247.9 |
| ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 247.9 |
| ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 309.9 |
| YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 247.9 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 309.9 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 185.9 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 247.9 |
| SiC (mp-8062) | <1 1 0> | <1 0 0> | 247.9 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 245.3 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 309.9 |
| TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 161.9 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 185.9 |
| TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 81.0 |
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Nb3O7F (mp-760188) | 0.5681 | 0.032 | 3 |
| TiNb2O7 (mp-758243) | 0.3453 | 0.048 | 3 |
| TiNb2O7 (mp-759307) | 0.2602 | 0.032 | 3 |
| V5W3O20 (mp-761504) | 0.5978 | 0.051 | 3 |
| K5Ag(NO)2 (mp-643123) | 0.7261 | 0.657 | 4 |
| Li2V4O5F8 (mp-764711) | 0.6642 | 0.075 | 4 |
| K2Nb3Cl7O5 (mp-559790) | 0.7057 | 0.000 | 4 |
| BaNb3NO7 (mp-776461) | 0.7159 | 0.064 | 4 |
| SrTa2Bi2O9 (mp-23089) | 0.7153 | 0.000 | 4 |
| Nb2O5 (mp-680944) | 0.1243 | 0.036 | 2 |
| V3O7 (mp-773443) | 0.3943 | 0.039 | 2 |
| V6O13 (mp-715617) | 0.5162 | 0.043 | 2 |
| Nb2O5 (mp-556048) | 0.3374 | 0.046 | 2 |
| Nb12O29 (mp-1470) | 0.0807 | 0.014 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv O |
Final Energy/Atom-9.0027 eV |
Corrected Energy-389.4758 eV
-389.4758 eV = -369.1094 eV (uncorrected energy) - 20.3664 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 93110
- 24111
- 155016
- 155015
- 93109
- 155017
Submitted by
User remarks:
- Niobium oxide (12/29)
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)