Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + TiO2 |
Band Gap1.499 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 255.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 137.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 290.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 206.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 189.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 327.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 312.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 189.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 172.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 112.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 133.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 258.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 172.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 292.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 292.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 86.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 112.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 189.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 310.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 150.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 172.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 172.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 338.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 327.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 112.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 133.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 258.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 224.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 263.5 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 163.7 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 265.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 120.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 155.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 258.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 172.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 222.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 89.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 34 | 63 | 0 | 83 | 0 |
34 | 293 | 18 | 0 | 19 | 0 |
63 | 18 | 36 | 0 | 41 | 0 |
0 | 0 | 0 | 37 | 0 | 51 |
83 | 19 | 41 | 0 | 60 | 0 |
0 | 0 | 0 | 51 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
84.6 | -1.1 | -68.3 | 0 | -69.8 | 0 |
-1.1 | 3.5 | -1.2 | 0 | 1.1 | 0 |
-68.3 | -1.2 | 177.4 | 0 | -26 | 0 |
0 | 0 | 0 | 259.7 | 0 | -169.2 |
-69.8 | 1.1 | -26 | 0 | 130 | 0 |
0 | 0 | 0 | -169.2 | 0 | 122.9 |
Shear Modulus GV58 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy59.51 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3CuO8 (mp-771841) | 0.0654 | 0.062 | 3 |
Mn2FeO6 (mp-775033) | 0.0601 | 0.139 | 3 |
Mn2CrO6 (mp-775006) | 0.0648 | 0.085 | 3 |
Mn3VO8 (mp-771844) | 0.0579 | 0.133 | 3 |
Mn3CrO8 (mp-773365) | 0.0636 | 0.057 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5025 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.5220 | 0.098 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5021 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.4776 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5156 | 0.082 | 4 |
VO2 (mvc-12126) | 0.0629 | 0.268 | 2 |
SnO2 (mvc-4323) | 0.0808 | 0.191 | 2 |
VO2 (mp-634430) | 0.0890 | 0.378 | 2 |
CrO2 (mp-714929) | 0.0798 | 0.185 | 2 |
MnO2 (mvc-11542) | 0.0825 | 0.014 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv O |
Final Energy/Atom-7.6693 eV |
Corrected Energy-76.5996 eV
-76.5996 eV = -69.0241 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3617 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)