Final Magnetic Moment6.000 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-2.030 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.632 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 275.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 257.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 257.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 93.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 275.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 250.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 279.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 130.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 275.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 275.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 183.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 85.7 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 130.8 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 261.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 257.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 257.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 253.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 279.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 275.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 -1> | 130.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 279.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 85.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 125.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 125.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 257.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 85.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 257.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 279.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 194.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 156.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 275.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 275.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 85.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 125.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 257.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 126.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 171.3 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 194.2 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 275.5 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 275.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 126.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 126.5 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 91.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 85.7 |
C (mp-48) | <0 0 1> | <0 1 0> | 279.2 |
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) | 0.4588 | 0.768 | 3 |
LiV2O5 (mp-777667) | 0.3879 | 0.000 | 3 |
Fe2PO5 (mp-24982) | 0.4218 | 0.326 | 3 |
VPO4 (mp-32453) | 0.4666 | 0.112 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4516 | 0.142 | 3 |
LiNbGeO5 (mp-6456) | 0.3215 | 0.000 | 4 |
LiTiAsO5 (mp-6113) | 0.2987 | 0.000 | 4 |
Fe2PClO4 (mp-565945) | 0.1639 | 0.000 | 4 |
LiVAsO5 (mp-19623) | 0.3237 | 0.000 | 4 |
FeNiPO5 (mp-630659) | 0.3225 | 0.035 | 4 |
Li2Ti4Co(PO5)4 (mp-743607) | 0.3572 | 0.038 | 5 |
Li2Ti4Ni(PO5)4 (mp-743567) | 0.3990 | 0.075 | 5 |
Li6Ti8Ni(PO5)8 (mp-743638) | 0.3848 | 0.010 | 5 |
LiTi2Ni(PO5)2 (mp-772298) | 0.3869 | 0.075 | 5 |
LiFeMoClO4 (mp-566471) | 0.4279 | 0.000 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.5028 | 0.080 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5073 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.4845 | 1.367 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.4631 | 0.075 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.4944 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P Cl O |
Final Energy/Atom-6.2946 eV |
Corrected Energy-227.9797 eV
Uncorrected energy = -201.4277 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -227.9797 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)