Final Magnetic Moment0.003 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-2.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + SiO2 + Zn |
Band Gap1.976 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 1> | <0 0 1> | 243.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 341.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 146.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 177.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 341.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 341.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 221.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 292.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 341.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 243.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 146.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 97.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 292.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 146.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 221.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 221.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 243.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 292.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 341.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 243.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 146.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 99.6 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 110.9 |
SiC (mp-11714) | <1 1 1> | <0 1 1> | 110.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 292.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 341.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 146.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 243.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 341.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 48.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 243.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 243.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 243.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 194.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 341.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 292.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 341.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 221.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 146.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 243.6 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.2449 | 0.038 | 3 |
MgSiO3 (mp-557803) | 0.2503 | 0.031 | 3 |
MgSiO3 (mp-5834) | 0.2798 | 0.026 | 3 |
MgSiO3 (mp-1020124) | 0.2166 | 0.028 | 3 |
MgSiO3 (mp-1020123) | 0.2892 | 0.039 | 3 |
MgFe(SiO3)2 (mvc-14507) | 0.1485 | 0.182 | 4 |
MgCo(SiO3)2 (mvc-6878) | 0.1102 | 0.015 | 4 |
MgMn(SiO3)2 (mvc-6876) | 0.1104 | 0.013 | 4 |
MgCr(SiO3)2 (mvc-6880) | 0.1099 | 0.770 | 4 |
MnZn(SiO3)2 (mvc-6881) | 0.1041 | 0.042 | 4 |
CrO2 (mvc-11581) | 0.6783 | 0.351 | 2 |
VO2 (mp-777469) | 0.6715 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6481 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5925 | 0.387 | 2 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4063 | 0.011 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4890 | 0.145 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.4783 | 0.064 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.4968 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.4783 | 0.064 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6581 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6538 | 0.003 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.6494 | 0.026 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6138 | 0.041 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6581 | 1.367 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5851 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Zn Cr_pv Si O |
Final Energy/Atom-7.0400 eV |
Corrected Energy-612.1650 eV
Uncorrected energy = -563.1970 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.999 eV/atom x 8.0 atoms) = -15.9920 eV
Corrected energy = -612.1650 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)