Final Magnetic Moment6.168 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.997 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(CuO2)2 + Cu2O3 + Zn5Co19O32 + O2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 277.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 97.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 265.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 212.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 318.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 291.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 97.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 223.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 194.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 277.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 194.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 194.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 97.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 265.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 303.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 227.4 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 277.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 303.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 291.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 291.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 291.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 97.1 |
Au (mp-81) | <1 1 1> | <1 1 0> | 123.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 212.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 265.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 265.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 265.1 |
NaCl (mp-22862) | <1 1 1> | <1 0 1> | 111.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 318.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 212.1 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 318.1 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 291.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 123.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 123.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 277.5 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 265.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 246.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 303.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 159.0 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 227.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 265.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 97.1 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 1> | 277.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 194.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 265.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 265.1 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.5856 | 0.308 | 3 |
Cr9(PO4)8 (mp-31678) | 0.6380 | 0.094 | 3 |
Mg2V2O7 (mp-32500) | 0.6587 | 0.000 | 3 |
Cr4Si4O13 (mp-768078) | 0.6180 | 0.079 | 3 |
Zn2As2O7 (mp-781624) | 0.6223 | 0.013 | 3 |
MgTa2(CuO4)2 (mvc-10077) | 0.2393 | 0.135 | 4 |
Ta2Zn(CuO4)2 (mvc-10087) | 0.2681 | 0.137 | 4 |
MgFe2(CuO4)2 (mvc-10465) | 0.1586 | 0.183 | 4 |
MgCo2(CuO4)2 (mvc-10461) | 0.2004 | 0.143 | 4 |
ZnFe2(CuO4)2 (mvc-10464) | 0.1688 | 0.198 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.7308 | 0.017 | 5 |
Li3V6Fe4(CuO12)2 (mp-774013) | 0.7194 | 0.034 | 5 |
Li7FeP4O14F (mp-762690) | 0.7308 | 0.066 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6739 | 0.016 | 5 |
LiMnPO4F (mp-25552) | 0.7126 | 0.000 | 5 |
Li2MnVP2(O4F)2 (mp-777226) | 0.7245 | 0.028 | 6 |
Li2MnVP2(O4F)2 (mp-777436) | 0.7058 | 0.028 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.7267 | 0.030 | 6 |
Li2MnVP2(O4F)2 (mp-777194) | 0.7151 | 0.028 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.6946 | 0.028 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Zn Co Cu_pv O |
Final Energy/Atom-5.1429 eV |
Corrected Energy-304.8963 eV
-304.8963 eV = -267.4310 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 14.9920 eV (MP Advanced 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)