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-2.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaVO3 + CO2 + SiO2 |
Band Gap1.827 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 69.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 291.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 244.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 240.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 174.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 173.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 173.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 198.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 139.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 174.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 208.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 208.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 58.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 152.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 66.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 300.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 304.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 139.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 291.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 232.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 195.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 255.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 243.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 66.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 198.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 300.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 104.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 58.2 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 291.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 139.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 66.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 173.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 208.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 232.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 264.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 243.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 34.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 116.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 342.5 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 264.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi2B2O7 (mp-756526) | 0.5736 | 0.080 | 3 |
LiMn6P7O24 (mp-504167) | 0.7320 | 0.000 | 4 |
V2B(PO4)3 (mp-578912) | 0.6733 | 0.058 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6618 | 0.005 | 4 |
NaTiPCO7 (mp-767556) | 0.2727 | 0.024 | 5 |
NaCrPCO7 (mp-769599) | 0.3381 | 0.056 | 5 |
NaGePCO7 (mp-768143) | 0.3528 | 0.040 | 5 |
NaVPCO7 (mp-768103) | 0.2694 | 0.040 | 5 |
NaVAsCO7 (mp-774241) | 0.2458 | 0.050 | 5 |
V2CoH4C4(NO3)2 (mp-603725) | 0.7168 | 0.279 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv Si C O |
Final Energy/Atom-7.2023 eV |
Corrected Energy-171.6474 eV
-171.6474 eV = -158.4514 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)
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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)