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-2.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 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. |
Density2.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSOF2 + CO2 + LiF |
Band Gap6.571 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 |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 158.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 346.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 198.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 112.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 145.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 218.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 49.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 145.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 346.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 112.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 211.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 218.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 73.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 346.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 263.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 346.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 111.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 218.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 346.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 111.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 145.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 198.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 211.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 218.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 145.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 218.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 218.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 263.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 291.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 145.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 316.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 218.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 247.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 73.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 158.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 299.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 111.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 112.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 148.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 211.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 346.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 99.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 211.1 |
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 |
---|---|---|---|
H5N2F (mp-27235) | 0.6287 | 0.147 | 3 |
Sn3(HO2)2 (mp-625789) | 0.5482 | 0.073 | 3 |
Zn(HO)2 (mp-625230) | 0.5284 | 0.044 | 3 |
Zn(HO)2 (mp-625272) | 0.5424 | 0.040 | 3 |
H3NO (mp-626534) | 0.5323 | 0.370 | 3 |
H10S(NO)4 (mp-707020) | 0.6150 | 0.123 | 4 |
BH5CN2 (mp-696210) | 0.6095 | 0.294 | 4 |
LiPH2O3 (mp-23931) | 0.5972 | 0.001 | 4 |
H6CNF (mp-1096996) | 0.5454 | 0.111 | 4 |
SiHC3O (mp-698558) | 0.6326 | 2.011 | 4 |
HN (mp-720515) | 0.6546 | 0.140 | 2 |
V2O5 (mp-776041) | 0.7275 | 0.032 | 2 |
H8C2S3(NO3)2 (mp-707928) | 0.6142 | 0.264 | 5 |
Cu2H10C6S3N4 (mp-600236) | 0.5408 | 0.185 | 5 |
ZnPH4NO4 (mp-759413) | 0.5509 | 0.000 | 5 |
Cu2H10C6S3N4 (mp-555729) | 0.5531 | 0.178 | 5 |
SINOF2 (mp-561001) | 0.6022 | 0.339 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.6300 | 0.173 | 6 |
H2C2S3N2(OF)6 (mp-723065) | 0.6961 | 0.223 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.6792 | 0.245 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.5379 | 0.032 | 6 |
Al3P4H18C3N3O16 (mp-738697) | 0.6741 | 0.030 | 6 |
Cu3As4H18C8Br3(NO2)2 (mp-542553) | 0.7301 | 0.187 | 7 |
LiBeH8CNOF4 (mp-560581) | 0.6431 | 0.039 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv C S O F |
Final Energy/Atom-5.5940 eV |
Corrected Energy-212.4657 eV
-212.4657 eV = -201.3844 eV (uncorrected energy) - 11.0813 eV (MP Anion 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)