Final Magnetic Moment2.000 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-1.474 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.435 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. |
Density1.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5NF2 + H4NF + ScF3 + N2 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
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) | <0 0 1> | <0 0 1> | 127.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 209.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 121.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 -1> | 262.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 243.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 123.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 149.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 340.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 212.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 247.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 309.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 149.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.5 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 175.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 224.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 340.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 224.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 224.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 212.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 224.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 224.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 297.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 104.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 212.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 185.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 340.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 61.9 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 309.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 42.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 61.9 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 309.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 291.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 291.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 309.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 340.1 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 243.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 291.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 212.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 -1> | 262.8 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 -1> | 262.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 74.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 299.3 |
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 |
---|---|---|---|
Cu2(SO4)3 (mp-851127) | 0.6916 | 0.061 | 3 |
Ni2(SO4)3 (mp-779193) | 0.6744 | 0.160 | 3 |
SbAs2Cl13 (mp-27786) | 0.6210 | 0.000 | 3 |
Bi2(SO4)3 (mp-777294) | 0.6778 | 0.032 | 3 |
Tl2Cr3O12 (mp-560926) | 0.6672 | 0.000 | 3 |
TePHO5 (mp-756804) | 0.4784 | 0.070 | 4 |
SbPHO5 (mp-755529) | 0.4957 | 0.030 | 4 |
CoH8SO8 (mp-744576) | 0.4725 | 0.064 | 4 |
MgH8SO8 (mp-24397) | 0.4470 | 0.023 | 4 |
AlP(H2O3)2 (mp-24398) | 0.5007 | 0.025 | 4 |
InPH5NO5 (mp-764968) | 0.5326 | 0.000 | 5 |
MgBP(H3O4)2 (mp-758868) | 0.4412 | 0.006 | 5 |
Na2MgH8(SO6)2 (mp-559135) | 0.5363 | 0.005 | 5 |
MnAl2P2(HO)18 (mp-763725) | 0.5304 | 0.083 | 5 |
MnH10S2(NO2)4 (mp-566172) | 0.4972 | 0.073 | 5 |
InBP2H5NO9 (mp-752709) | 0.5661 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.6076 | 0.052 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.6621 | 0.148 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6685 | 0.000 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6788 | 0.000 | 6 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.7323 | 0.001 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv H N F |
Final Energy/Atom-5.0649 eV |
Corrected Energy-190.0447 eV
Uncorrected energy = -182.3347 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -190.0447 eV
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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)