Final Magnetic Moment3.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.086 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.712 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/m [11] |
Hall-P 2yb |
Point Group2/m |
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 1 0> | <1 0 0> | 122.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 260.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 338.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 178.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 338.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 193.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 61.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 357.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 321.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 321.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 250.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 71.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 250.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 107.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 306.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 178.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 216.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 107.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 260.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 321.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 260.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 286.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 143.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 260.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 193.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 357.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 122.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 245.3 |
BN (mp-984) | <1 0 0> | <1 1 1> | 173.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 321.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 300.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 312.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 321.7 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 1 1> | 260.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 321.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 245.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 216.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 250.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3V(BO2)5 (mp-770344) | 0.6346 | 0.111 | 4 |
Na3Ca(BO2)5 (mp-542719) | 0.6970 | 0.000 | 4 |
LiBiB2O5 (mp-768665) | 0.6994 | 0.091 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6859 | 0.092 | 4 |
MnZnPO5 (mvc-3247) | 0.5973 | 0.029 | 4 |
Na2VAsCO7 (mp-771418) | 0.1233 | 0.000 | 5 |
Na2FeAsCO7 (mp-773610) | 0.2033 | 0.000 | 5 |
Na2FeBAsO7 (mp-771805) | 0.2367 | 0.251 | 5 |
Na2GaPCO7 (mp-768120) | 0.2082 | 0.000 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.6923 | 0.054 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.6882 | 0.046 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.6914 | 0.041 | 6 |
Li6MnVP2(CO7)2 (mp-767281) | 0.6969 | 0.095 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5692 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv As C O |
Final Energy/Atom-6.5755 eV |
Corrected Energy-171.6699 eV
-171.6699 eV = -157.8118 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)
|
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)