Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.753 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + VHO2 + SiO2 + H2O |
Band Gap2.329 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 [2] |
Hall-P 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 287.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 270.2 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 188.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 292.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 208.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 287.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 205.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 274.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 292.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 292.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 287.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 137.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 270.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 282.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 270.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 248.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 292.5 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 292.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 287.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 95.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 248.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 202.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 263.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 95.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 311.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 111.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 175.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 270.2 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 277.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 248.9 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 292.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 137.0 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 0> | 284.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 311.1 |
SiC (mp-7631) | <0 0 1> | <1 -1 1> | 99.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 270.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 248.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 186.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 124.4 |
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 |
---|---|---|---|
Si2MoO7 (mvc-4560) | 0.5792 | 0.366 | 3 |
Co5(P3O11)2 (mp-31617) | 0.5446 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.5836 | 0.098 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.5369 | 0.300 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.5653 | 0.065 | 3 |
Li2CoP2O7 (mp-761706) | 0.5433 | 0.281 | 4 |
Li4V3P8O29 (mp-766663) | 0.5513 | 0.043 | 4 |
Li5Co9(P2O7)8 (mp-705379) | 0.5171 | 0.056 | 4 |
Li7V3P8O29 (mp-761543) | 0.5532 | 0.027 | 4 |
LiCr(PO3)4 (mp-762990) | 0.4992 | 0.083 | 4 |
Cr19O48 (mp-850874) | 0.6155 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7469 | 0.085 | 2 |
Mn4Si3AsHO13 (mp-744991) | 0.4736 | 0.009 | 5 |
Mn6VSi5HO19 (mp-744654) | 0.4770 | 0.004 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.5298 | 0.240 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.5290 | 0.216 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.4776 | 0.061 | 5 |
InBP2H5NO9 (mp-752709) | 0.5677 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6926 | 0.257 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6796 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.6871 | 0.000 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6327 | 0.331 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6469 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5620 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si H O |
Final Energy/Atom-6.9468 eV |
Corrected Energy-325.8802 eV
-325.8802 eV = -305.6612 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 3.3640 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)