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-1.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCO3 + CO2 + H2O + C |
Band Gap2.658 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 305.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 244.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 275.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 305.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 305.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 183.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 305.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 305.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 305.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 121.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 305.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 122.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 275.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 164.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 305.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 220.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 183.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 220.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 183.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 305.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 91.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 244.6 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 183.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 183.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 305.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 275.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 305.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 275.1 |
C (mp-66) | <1 0 0> | <1 1 -1> | 152.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 275.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 244.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 183.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 183.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 275.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 275.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 91.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 305.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 136.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 305.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 305.7 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 0> | 244.6 |
C (mp-48) | <0 0 1> | <0 1 0> | 305.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 305.7 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 305.7 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 305.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 122.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 305.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 183.4 |
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 |
---|---|---|---|
Fe2H11(SeO5)3 (mp-766654) | 0.4920 | 0.160 | 4 |
Mn3H24(O3F2)4 (mp-743588) | 0.5240 | 0.010 | 4 |
VH7(CO2)4 (mp-743895) | 0.4286 | 0.117 | 4 |
ZnH12(SO6)2 (mp-24345) | 0.4193 | 0.024 | 4 |
MgH10(SeO5)2 (mp-24578) | 0.5218 | 0.002 | 4 |
NiH12S2(NO5)2 (mp-850155) | 0.6437 | 0.055 | 5 |
CuSiH12(OF)6 (mp-721943) | 0.6638 | 0.010 | 5 |
CdGaH14O7F5 (mp-561283) | 0.5102 | 0.000 | 5 |
ZnInH14O7F5 (mp-729903) | 0.5826 | 0.000 | 5 |
TiH12N2(O2F3)2 (mp-703567) | 0.5301 | 0.117 | 5 |
FeH12C2S2(O2F)6 (mp-743577) | 0.6953 | 0.122 | 6 |
VH12C2S2(O2F)6 (mp-744032) | 0.7029 | 0.151 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C O |
Final Energy/Atom-5.8861 eV |
Corrected Energy-258.4541 eV
-258.4541 eV = -247.2174 eV (uncorrected energy) - 11.2366 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)