material
Nb2CrO8
ID:
mvc-480
DOI:
10.17188/1321138
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-2.252 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.256 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2O5 + Cr5O12 + O2 |
Band Gap0.665 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/c [15] |
Hall-C 2yc |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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] |
|---|---|---|---|
| CdS (mp-672) | <0 0 1> | <1 0 0> | 357.7 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 298.1 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 357.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 327.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 327.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 357.7 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 298.1 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 208.6 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 289.7 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 149.0 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 208.6 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 121.9 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 121.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 268.3 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 152.4 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 268.3 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 238.4 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 149.0 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 298.1 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 208.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 208.6 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 208.6 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 202.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 327.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 193.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 298.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 208.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 327.9 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 238.4 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 327.9 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 193.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 298.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 178.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 59.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 268.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 208.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 208.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 208.6 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 327.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 298.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 327.9 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 208.6 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 327.9 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 89.4 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 238.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 327.9 |
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 |
|---|---|---|---|
| Ta2MoO8 (mvc-2968) | 0.3733 | 0.293 | 3 |
| Ta2WO8 (mvc-2975) | 0.4924 | 0.284 | 3 |
| Nb2MoO8 (mvc-479) | 0.3126 | 0.179 | 3 |
| Nb2WO8 (mvc-486) | 0.4508 | 0.193 | 3 |
| Nb2ReO8 (mvc-13540) | 0.4702 | 0.259 | 3 |
| K5Nb4O12F (mp-6245) | 0.6650 | 0.000 | 4 |
| TlVTeO5 (mp-639714) | 0.6001 | 0.000 | 4 |
| Na2Te4MoO12 (mp-559249) | 0.6649 | 0.000 | 4 |
| K2Mo(I2O7)2 (mp-558187) | 0.6997 | 0.000 | 4 |
| LiVWO6 (mp-768026) | 0.6643 | 0.054 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Nb_pv Cr_pv O |
Final Energy/Atom-7.8714 eV |
Corrected Energy-188.4333 eV
-188.4333 eV = -173.1706 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.0260 eV (MP Advanced 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)