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-0.342 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVP2 + P |
Band Gap0.000 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 |
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> | 289.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 211.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 302.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 279.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 57.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 100.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 144.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 259.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 86.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 259.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 288.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 193.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 193.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 201.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 258.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 115.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 193.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 258.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 317.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 258.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 201.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 279.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 64.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 321.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 321.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 201.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 279.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 302.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 193.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 201.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 257.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 139.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 259.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 201.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 193.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 201.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 201.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 139.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 288.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 201.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 323.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 288.3 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 201.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 201.8 |
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 |
---|---|---|---|
SmYO3 (mp-755685) | 0.4059 | 0.064 | 3 |
LiFeF3 (mp-776138) | 0.3917 | 0.063 | 3 |
CoSbS (mp-5881) | 0.3642 | 0.000 | 3 |
Si3P2Pt (mp-29157) | 0.3709 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.4053 | 0.000 | 3 |
LiMn7(O3F)3 (mp-765039) | 0.4737 | 0.089 | 4 |
LiTiMnO4 (mp-775623) | 0.4338 | 0.096 | 4 |
Li2VSi3O8 (mp-767616) | 0.4794 | 0.092 | 4 |
LiVCuO4 (mp-775214) | 0.4814 | 0.094 | 4 |
Mg2VWO6 (mvc-5881) | 0.4685 | 0.023 | 4 |
CrP4 (mp-7302) | 0.2246 | 0.000 | 2 |
FeP4 (mp-568328) | 0.3171 | 0.014 | 2 |
NiP4 (mp-769108) | 0.3551 | 0.078 | 2 |
MnP4 (mp-769096) | 0.3541 | 0.063 | 2 |
MoP4 (mp-11508) | 0.2069 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.5900 | 0.096 | 5 |
Li4Mn3Co2Ni3O16 (mp-868013) | 0.6289 | 0.078 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.6325 | 1.075 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6183 | 0.088 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5797 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv P |
Final Energy/Atom-6.4889 eV |
Corrected Energy-64.8895 eV
-64.8895 eV = -64.8895 eV (uncorrected energy)
|
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)