Final Magnetic Moment5.000 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-1.899 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4Fe2O13 + FeHO2 + H2O |
Band Gap1.918 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 1 0> | 187.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 213.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 299.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 266.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 75.0 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 176.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 190.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 182.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 150.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 213.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 265.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 262.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 190.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 187.4 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 208.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 333.6 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 1> | 208.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 150.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 121.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 265.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 89.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 245.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 303.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 190.0 |
KCl (mp-23193) | <1 0 0> | <1 -1 1> | 208.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 179.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 219.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 213.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 190.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 269.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.0 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 342.1 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 342.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 190.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 164.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 212.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 187.4 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 171.0 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 309.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 222.9 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 308.6 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 164.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 190.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 312.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 260.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 269.4 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.5874 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.4298 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.5484 | 0.064 | 3 |
V2NiO6 (mp-32382) | 0.6124 | 0.019 | 3 |
Bi2P2O9 (mvc-9763) | 0.6117 | 0.158 | 3 |
VP(H2O3)2 (mp-743586) | 0.3829 | 0.044 | 4 |
MnH2(SeO4)2 (mp-743568) | 0.4199 | 0.191 | 4 |
MgH8(ClO6)2 (mp-865188) | 0.3997 | 0.000 | 4 |
InPH2O5 (mp-505551) | 0.3967 | 0.000 | 4 |
MgMoH2O5 (mp-25582) | 0.1854 | 0.000 | 4 |
Cr5O12 (mp-19575) | 0.6837 | 0.142 | 2 |
Cs2ZnH12(SO7)2 (mp-779814) | 0.4774 | 0.000 | 5 |
Cs2NiH12(SO7)2 (mp-633571) | 0.4875 | 0.013 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.4936 | 0.046 | 5 |
Cs2MgH12(SO7)2 (mp-542417) | 0.4841 | 0.000 | 5 |
Fe2CoAs2(H5O7)2 (mp-542798) | 0.4577 | 0.215 | 5 |
InBP2H5NO9 (mp-752709) | 0.6071 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6905 | 0.257 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6519 | 0.000 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6929 | 0.072 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6023 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7464 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7323 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: V_pv Fe_pv H O |
Final Energy/Atom-6.4376 eV |
Corrected Energy-131.7296 eV
-131.7296 eV = -115.8767 eV (uncorrected energy) - 8.8300 eV (MP Advanced Correction) - 7.0229 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)