Final Magnetic Moment14.000 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-2.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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 ToFe2SiO4 + Fe2O3 + SiO2 |
Band Gap1.695 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 201.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 175.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 201.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 236.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 259.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 253.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 201.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 303.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 236.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 287.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 201.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 230.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 242.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 302.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 253.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 157.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 201.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 201.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 201.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 157.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 201.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 143.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 201.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 303.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 201.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 175.7 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 182.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 292.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 143.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 316.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 236.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 236.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 268.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 86.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 79.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 201.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 201.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 201.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 230.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 143.9 |
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 |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.4022 | 0.077 | 3 |
Co3(AsO4)2 (mp-636571) | 0.3964 | 0.000 | 3 |
Ni3(PO4)2 (mp-25712) | 0.3343 | 0.000 | 3 |
Mg3(PO4)2 (mp-560623) | 0.3345 | 0.015 | 3 |
Fe19(SiO4)12 (mp-775380) | 0.1844 | 0.046 | 3 |
Li2Fe(PO4)2 (mp-762711) | 0.2918 | 0.082 | 4 |
LiMn2(PO4)2 (mp-767230) | 0.3551 | 0.005 | 4 |
LiV2(PO4)2 (mp-767232) | 0.3261 | 0.014 | 4 |
LiNi2(PO4)2 (mp-767051) | 0.3217 | 0.046 | 4 |
Li2Mn(PO4)2 (mp-762568) | 0.2612 | 0.048 | 4 |
Fe21O32 (mp-698578) | 0.6147 | 0.715 | 2 |
Mn2O3 (mp-779818) | 0.6196 | 0.070 | 2 |
Fe5O8 (mp-543082) | 0.5303 | 0.439 | 2 |
Al2O3 (mp-7048) | 0.6179 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6219 | 0.000 | 2 |
Li10Mg12Fe(PO4)12 (mp-850147) | 0.5832 | 0.003 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.5461 | 0.085 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5827 | 0.083 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5803 | 0.000 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.5450 | 0.022 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.7061 | 0.094 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7441 | 0.084 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.3517 | 0.010 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.7049 | 0.090 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Si O |
Final Energy/Atom-7.2335 eV |
Corrected Energy-215.7068 eV
-215.7068 eV = -188.0721 eV (uncorrected energy) - 16.3980 eV (MP Advanced Correction) - 11.2366 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)