Final Magnetic Moment40.000 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-2.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2(SO4)3 + Li2SO4 |
Band Gap1.982 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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> | <0 0 1> | 251.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 152.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 152.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 127.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 254.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 254.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 178.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 197.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.9 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 152.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 254.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 125.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 254.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 197.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 251.6 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 152.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 125.1 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 251.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 83.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 152.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 251.6 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 152.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 167.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 250.1 |
Si (mp-149) | <1 1 0> | <0 1 0> | 127.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 250.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 151.0 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 178.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 167.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 197.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 125.1 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 251.6 |
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 |
---|---|---|---|
LiCr(SO4)2 (mp-780338) | 0.0917 | 0.022 | 4 |
LiMn(SO4)2 (mp-780520) | 0.2795 | 0.012 | 4 |
LiNi(SO4)2 (mp-782632) | 0.1580 | 0.041 | 4 |
Li4V3P8O29 (mp-762967) | 0.4257 | 0.049 | 4 |
Li4V3P8O29 (mp-762961) | 0.4019 | 0.051 | 4 |
NiO2 (mvc-6939) | 0.7206 | 0.400 | 2 |
FeO2 (mvc-11999) | 0.7242 | 0.354 | 2 |
Cr19O48 (mp-850874) | 0.6425 | 0.095 | 2 |
Cr5O12 (mp-19575) | 0.7197 | 0.025 | 2 |
VO2 (mp-776137) | 0.7323 | 0.099 | 2 |
Si2TeO7 (mvc-4099) | 0.5511 | 0.292 | 3 |
Ni5(P2O7)4 (mp-705436) | 0.5381 | 0.119 | 3 |
Ni4P4O15 (mp-585202) | 0.5605 | 0.056 | 3 |
Ni3(PO4)4 (mp-697806) | 0.5321 | 0.183 | 3 |
V5(P3O11)2 (mp-767351) | 0.5496 | 0.020 | 3 |
Na2AlB(As2O7)2 (mp-556195) | 0.5003 | 0.000 | 5 |
LiVCr(P2O7)2 (mp-765165) | 0.4986 | 0.010 | 5 |
LiVCr(P2O7)2 (mp-765117) | 0.5193 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-765174) | 0.5300 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-767629) | 0.5086 | 0.009 | 5 |
FeBP2H5NO9 (mp-766957) | 0.6605 | 0.000 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5814 | 0.040 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6189 | 0.001 | 6 |
NaInBP2HO9 (mp-757312) | 0.6544 | 0.013 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6414 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5282 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points4 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv S O |
Final Energy/Atom-6.1472 eV |
Corrected Energy-667.5591 eV
-667.5591 eV = -590.1331 eV (uncorrected energy) - 55.5619 eV (MP Anion Correction) - 21.8640 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)