Final Magnetic Moment3.000 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-2.623 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + LiPO3 |
Band Gap2.648 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 1 0> | 258.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 206.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 247.0 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 136.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 247.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 136.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 247.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 206.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 154.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 247.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 102.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 247.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 102.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 68.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.7 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 247.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 247.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 275.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 206.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 247.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 154.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 154.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 102.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 102.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 275.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 247.0 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 247.0 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 247.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 154.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 275.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 206.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 275.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 275.4 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 137.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 247.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 258.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 258.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 129.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 218.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 206.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 102.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 206.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 206.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 206.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 247.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 -1> | 247.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 137.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 206.6 |
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 |
---|---|---|---|
MnAsO4 (mp-543097) | 0.5127 | 0.033 | 3 |
Fe3(P2O7)2 (mvc-12221) | 0.5295 | 0.040 | 3 |
Mn3Si3O10 (mp-861566) | 0.5330 | 0.072 | 3 |
Ge2BiO6 (mvc-8139) | 0.4968 | 0.082 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.5136 | 0.040 | 3 |
Zn3Fe2(Si2O7)2 (mvc-4877) | 0.4368 | 0.101 | 4 |
Zn3Si4(SbO7)2 (mvc-4472) | 0.4371 | 0.174 | 4 |
Zn3Si4(BiO7)2 (mvc-4404) | 0.4155 | 0.162 | 4 |
Li2VP3O10 (mp-763493) | 0.1551 | 0.066 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.5342 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5684 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.5695 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5402 | 0.028 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.5550 | 0.000 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7316 | 0.230 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.9979 eV |
Corrected Energy-242.0059 eV
-242.0059 eV = -223.9341 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.0260 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)