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-0.706 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.183 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. |
Density1.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKS3 + KHS + H4C + H2O + C |
Band Gap2.535 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 1> | 292.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 276.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 151.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 276.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 276.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 195.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 283.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 276.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 212.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 212.6 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 195.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 283.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 165.8 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 195.8 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 195.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 292.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 276.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 276.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 276.0 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 165.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 283.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 212.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 276.0 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 212.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 292.4 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 276.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 283.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 283.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 283.4 |
Au (mp-81) | <1 1 0> | <1 1 -1> | 195.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 276.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 141.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 283.4 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 276.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 165.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 276.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 283.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 283.4 |
SiC (mp-8062) | <1 0 0> | <1 -1 0> | 174.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 283.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 212.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 165.8 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 212.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 283.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 283.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 -1> | 264.4 |
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 |
---|---|---|---|
H22C10O3 (mp-707412) | 0.6273 | 0.347 | 3 |
H4C5O2 (mp-995218) | 0.6849 | 0.235 | 3 |
HCO (mp-995234) | 0.6893 | 0.265 | 3 |
Be(N3O7)2 (mp-30141) | 0.6203 | 0.055 | 3 |
C4O5F6 (mp-556192) | 0.6648 | 0.131 | 3 |
AlP3(NCl3)3 (mp-683949) | 0.6013 | 0.000 | 4 |
H9C5NO5 (mp-558863) | 0.6473 | 0.268 | 4 |
KH3C2O3 (mp-643365) | 0.3995 | 0.130 | 4 |
K2SN2O5 (mp-560434) | 0.5933 | 0.229 | 4 |
GaP3(NCl3)3 (mp-683966) | 0.6228 | 0.004 | 4 |
Al6H16C5(Cl2O)6 (mp-775365) | 0.6451 | 0.072 | 5 |
C2SClO4F3 (mp-555625) | 0.6245 | 0.209 | 5 |
ZnH8C4(NO3)2 (mp-601243) | 0.6696 | 0.584 | 5 |
CuH12C5S4N (mp-600172) | 0.6189 | 0.112 | 5 |
CuH12C5S4N (mp-698375) | 0.6821 | 0.110 | 5 |
B2H10C2NClO3 (mp-554977) | 0.6425 | 0.158 | 6 |
NaH18C9I(NO)3 (mp-720100) | 0.6208 | 0.612 | 6 |
PH8C2SNO2 (mp-561476) | 0.6816 | 0.119 | 6 |
B2H10C2NClO3 (mp-554598) | 0.6062 | 0.158 | 6 |
H6C3SN3O2F3 (mp-555728) | 0.6676 | 0.366 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H C S O |
Final Energy/Atom-5.2032 eV |
Corrected Energy-291.1315 eV
Uncorrected energy = -280.9735 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -291.1315 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)