Final Magnetic Moment0.052 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + CuO + H2O |
Band Gap0.075 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 92.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 140.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 185.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 130.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 278.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 185.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 262.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 315.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 130.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 52.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 262.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 260.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 160.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 92.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 262.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 262.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 262.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 262.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 262.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 210.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.3 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 210.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 315.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 210.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 262.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 92.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 157.7 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 105.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 157.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 52.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 262.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 278.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 157.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 262.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 185.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 315.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 262.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 315.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 52.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 315.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 185.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 52.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 262.8 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 106.6 |
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 |
---|---|---|---|
Mn4(PO4)3 (mp-540522) | 0.7461 | 0.035 | 3 |
Li2Cr2O7 (mp-772297) | 0.7435 | 0.072 | 3 |
Li3Mo2P3O14 (mp-699602) | 0.6275 | 0.077 | 4 |
ZnCo2(P2O7)2 (mvc-12821) | 0.6106 | 0.160 | 4 |
LiMn5P3O13 (mp-762783) | 0.5807 | 0.058 | 4 |
LiFe5P3O13 (mp-762666) | 0.6096 | 0.377 | 4 |
VZn2HO5 (mp-743860) | 0.5049 | 0.010 | 4 |
LiMnPHO5 (mp-769993) | 0.7408 | 0.000 | 5 |
Li4Mn3P4(HO8)2 (mp-850373) | 0.7363 | 0.044 | 5 |
Li4Sn2P4H3O16 (mp-777312) | 0.6855 | 0.066 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7156 | 0.046 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.7157 | 0.000 | 5 |
Li2MnVP2(HO5)2 (mp-849423) | 0.7401 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-778728) | 0.7466 | 0.047 | 6 |
Li2MnVP2(HO5)2 (mp-777149) | 0.7364 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-849682) | 0.7449 | 0.127 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Cu_pv H O |
Final Energy/Atom-5.9515 eV |
Corrected Energy-470.0522 eV
-470.0522 eV = -428.5046 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 13.4560 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)