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 OrderingUnknown |
Formation Energy / Atom-2.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiNi2P3O10 + O2 |
Band Gap0.006 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 196.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 247.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 327.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 115.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 261.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 295.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 327.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 231.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 115.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 243.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 115.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 295.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 327.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 236.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 327.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 247.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 176.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 327.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 88.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 177.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 243.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.6 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 208.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 295.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 327.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 243.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 243.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 236.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 264.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 82.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 177.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 236.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 231.7 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 115.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 327.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 261.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 176.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 162.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 177.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 177.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 295.8 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.4390 | 0.038 | 3 |
MgSiO3 (mp-557803) | 0.4514 | 0.031 | 3 |
MgSiO3 (mp-1020124) | 0.4573 | 0.028 | 3 |
Co3(P2O7)2 (mp-540500) | 0.4459 | 0.122 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4656 | 0.366 | 3 |
LiVP2O7 (mp-540182) | 0.2632 | 0.038 | 4 |
LiCrP2O7 (mp-31670) | 0.2973 | 0.005 | 4 |
LiMoP2O7 (mp-32087) | 0.2817 | 0.000 | 4 |
LiNiP2O7 (mp-32374) | 0.3308 | 0.075 | 4 |
LiNi2(PO4)3 (mp-540199) | 0.3033 | 0.278 | 4 |
FeO2 (mvc-11999) | 0.7308 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6335 | 0.166 | 2 |
VO2 (mp-777469) | 0.6835 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6104 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6337 | 0.281 | 2 |
LiCrPO4F (mp-770575) | 0.4165 | 0.054 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.3908 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.4130 | 0.018 | 5 |
LiNiPO4F (mp-504104) | 0.4234 | 0.099 | 5 |
LiCuPO4F (mp-25405) | 0.4152 | 0.045 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5625 | 0.186 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.5599 | 0.108 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5294 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4929 | 0.331 | 6 |
LiVCrP2(HO5)2 (mp-765112) | 0.5645 | 0.124 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5449 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv O P Ni_pv |
Final Energy/Atom-6.4299 eV |
Corrected Energy-311.2363 eV
-311.2363 eV = -282.9162 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)