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-0.983 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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. |
Density1.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + CS14 + C |
Band Gap4.913 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 293.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 -1> | 299.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 125.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 249.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 146.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 165.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 92.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 124.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 224.2 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 85.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 128.4 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 171.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 165.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 146.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 220.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 149.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 227.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 181.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 330.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 154.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 41.5 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 116.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 182.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 218.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 256.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 193.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 116.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 128.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 275.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 275.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 166.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 327.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 128.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 340.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 348.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 128.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 182.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 174.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 311.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 220.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 201.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 157.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 116.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 227.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 256.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 275.1 |
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 |
---|---|---|---|
SbN6Cl (mp-628690) | 0.6166 | 0.111 | 3 |
CNCl (mp-27502) | 0.6826 | 0.326 | 3 |
CsHC2 (mp-31476) | 0.5556 | 0.429 | 3 |
CSO (mp-28240) | 0.4441 | 0.105 | 3 |
As(CN)3 (mp-608317) | 0.6477 | 0.585 | 3 |
KCSeN (mp-568943) | 0.5964 | 0.115 | 4 |
CsCSN (mp-614311) | 0.6257 | 0.000 | 4 |
SnC2(SN)2 (mp-620404) | 0.6126 | 0.197 | 4 |
AuCClO (mp-561703) | 0.5352 | 0.146 | 4 |
TlAu(CN)2 (mp-569173) | 0.6369 | 0.156 | 4 |
CSe2 (mp-1071625) | 0.3620 | 0.672 | 2 |
CO2 (mp-644607) | 0.4634 | 0.011 | 2 |
CS2 (mp-2232) | 0.3742 | 0.225 | 2 |
CO2 (mp-1077906) | 0.4580 | 0.031 | 2 |
CeSe2 (mp-1080275) | 0.4417 | 1.604 | 2 |
K2PtC4(SN)4 (mp-616240) | 0.7465 | 0.377 | 5 |
HPbCSNO (mp-643306) | 0.7114 | 0.209 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C S O |
Final Energy/Atom-6.6311 eV |
Corrected Energy-21.2590 eV
-21.2590 eV = -19.8933 eV (uncorrected energy) - 1.3658 eV (MP Anion 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)