Final Magnetic Moment16.000 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-1.977 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.375 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 211.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 283.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 252.6 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 224.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 197.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.7 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 149.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 264.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 158.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 168.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 330.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 149.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 108.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 168.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 197.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 108.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 224.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 317.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 224.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 265.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 317.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 212.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 317.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 327.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 299.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 196.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 265.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 197.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 356.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 252.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 327.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 196.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 317.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.5 |
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 |
---|---|---|---|
Li4Ni7O11 (mp-768091) | 0.2131 | 0.007 | 3 |
Li13Co15O28 (mp-768062) | 0.1946 | 0.092 | 3 |
Li19Ni23O42 (mp-698842) | 0.2107 | 0.000 | 3 |
Li5Mn7O12 (mp-773337) | 0.2139 | 0.042 | 3 |
LiMnO2 (mp-771858) | 0.2199 | 0.052 | 3 |
Li3Co4SbO8 (mp-850266) | 0.1469 | 0.021 | 4 |
Li3Mn4SbO8 (mp-771848) | 0.1457 | 0.051 | 4 |
Mg14CuSiO16 (mp-1035222) | 0.1827 | 0.211 | 4 |
Mg14AlNiO16 (mp-1098985) | 0.1826 | 0.102 | 4 |
Te2Au (mp-1662) | 0.4402 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3949 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3035 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.4208 | 0.128 | 2 |
Te2Au (mp-567525) | 0.4500 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4807 | 0.005 | 5 |
Hg (mp-982872) | 0.6611 | 0.020 | 1 |
Sb (mp-632286) | 0.5661 | 0.059 | 1 |
Te (mp-570459) | 0.5596 | 0.044 | 1 |
Te (mp-10654) | 0.7057 | 0.047 | 1 |
Te (mp-105) | 0.5672 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sb O |
Final Energy/Atom-6.1499 eV |
Corrected Energy-114.9485 eV
-114.9485 eV = -98.3982 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 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)