Final Magnetic Moment0.028 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-2.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2WO8 + P3(WO6)2 + LiPO3 + P2O5 |
Band Gap2.045 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 222.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 292.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 220.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 334.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 292.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 220.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 292.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 292.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 334.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 -1> | 272.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 220.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 250.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 292.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 181.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 0> | 142.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 222.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 167.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 334.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 293.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 293.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 272.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.8 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 135.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 250.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 292.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 292.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 167.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 234.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 293.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 222.6 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 240.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 -1 0> | 142.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 292.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 334.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 334.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 293.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 292.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 250.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 209.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 167.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 222.6 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 181.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 292.6 |
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 |
---|---|---|---|
Mn7Cr12O48 (mp-774029) | 0.5727 | 0.078 | 3 |
Ti7Cr12O48 (mp-853216) | 0.5254 | 0.091 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.7125 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.7079 | 0.353 | 3 |
Cr(PO3)3 (mp-694576) | 0.7336 | 0.132 | 3 |
Li3V3P8O29 (mp-766675) | 0.4728 | 0.054 | 4 |
Li3V3P8O29 (mp-863864) | 0.4829 | 0.059 | 4 |
LiNbP4O13 (mp-684534) | 0.4335 | 0.013 | 4 |
Li3V3P8O29 (mp-762965) | 0.4809 | 0.056 | 4 |
Li3V3P8O29 (mp-765983) | 0.4790 | 0.052 | 4 |
Cr19O48 (mp-850874) | 0.5659 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.5973 | 0.085 | 2 |
TeP4H26(NO5)4 (mp-722988) | 0.7064 | 0.034 | 5 |
TeP2H16N2O13 (mp-707772) | 0.5794 | 0.045 | 5 |
SnP4H8N2O13 (mp-603633) | 0.7446 | 0.010 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.5870 | 0.039 | 6 |
FeBP2H5NO9 (mp-766957) | 0.7013 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.6730 | 0.000 | 6 |
Al3P3H9C3NO14 (mp-699455) | 0.7275 | 0.065 | 6 |
AlBP2H5NO9 (mp-24757) | 0.7196 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O |
Final Energy/Atom-7.0743 eV |
Corrected Energy-295.5624 eV
Uncorrected energy = -268.8244 eV
Composition-based energy adjustment (-0.687 eV/atom x 26.0 atoms) = -17.8620 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -295.5624 eV
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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)