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-2.493 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.726 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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 189.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 332.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 332.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 237.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 217.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 332.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 189.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 274.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 274.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 274.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 189.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 274.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 219.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 332.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 284.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 237.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 95.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 219.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 237.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 142.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 219.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 212.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 332.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 274.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 332.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 290.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 274.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 332.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 276.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 142.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 332.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 237.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 290.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 145.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 274.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 274.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 275.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 189.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 332.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 274.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 274.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 237.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 332.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 274.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 285.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 274.4 |
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 |
---|---|---|---|
Fe7(PO5)4 (mp-761434) | 0.3914 | 0.768 | 3 |
MnPO4 (mp-773411) | 0.4079 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3686 | 0.079 | 3 |
FePO4 (mp-773675) | 0.3892 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.3538 | 0.077 | 3 |
V2Co(PO5)2 (mp-18729) | 0.1690 | 0.002 | 4 |
V2Ni(PO5)2 (mp-646633) | 0.1841 | 0.006 | 4 |
V2Ni(PO5)2 (mp-566896) | 0.1353 | 0.000 | 4 |
V2Co(PO5)2 (mp-646409) | 0.1627 | 0.002 | 4 |
Ti2Co(PO5)2 (mp-645060) | 0.1860 | 0.000 | 4 |
MoO2 (mvc-6944) | 0.7240 | 0.387 | 2 |
MgTiFe(PO4)3 (mvc-9177) | 0.3160 | 0.159 | 5 |
MgTiCo(PO4)3 (mvc-9190) | 0.3118 | 0.060 | 5 |
Ti3CoNi2(PO4)6 (mp-776907) | 0.3174 | 0.043 | 5 |
V3Cr2Ni(PO4)6 (mp-791893) | 0.3186 | 0.079 | 5 |
Ti3FeNi2(PO4)6 (mp-778326) | 0.3120 | 0.019 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5677 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5929 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5986 | 0.028 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6139 | 1.367 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5052 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: V_pv Co P O |
Final Energy/Atom-7.3812 eV |
Corrected Energy-245.9593 eV
-245.9593 eV = -221.4375 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 10.4760 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)