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 OrderingNM |
Formation Energy / Atom-2.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiPHO5 |
Band Gap2.653 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 325.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 244.1 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 136.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 260.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 244.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 184.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 147.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 298.5 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 273.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 207.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 298.5 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 -1> | 216.3 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 146.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 186.5 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 220.1 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 146.7 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 207.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 261.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 136.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 175.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 335.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 256.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 216.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 261.2 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 273.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 298.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 162.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 261.2 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 207.8 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 330.1 |
KCl (mp-23193) | <1 1 1> | <1 -1 -1> | 216.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 207.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 261.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 156.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 270.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 293.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 298.5 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 319.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 223.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 215.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 207.8 |
TePb (mp-19717) | <1 1 1> | <1 -1 -1> | 216.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 188.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 261.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 331.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 261.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.1 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 293.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 184.4 |
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 |
---|---|---|---|
Ni2(SO4)3 (mp-770220) | 0.4441 | 0.212 | 3 |
CrAgO4 (mp-777097) | 0.4919 | 0.002 | 3 |
LiCr3O8 (mp-772513) | 0.4948 | 0.124 | 3 |
Fe3(PO4)4 (mp-31829) | 0.4934 | 0.329 | 3 |
Fe3(PO4)4 (mp-697810) | 0.4748 | 0.329 | 3 |
CrPHO5 (mp-774136) | 0.1852 | 0.027 | 4 |
SnPHO5 (mp-775543) | 0.2387 | 0.000 | 4 |
FePHO5 (mp-767277) | 0.1863 | 0.145 | 4 |
MnPHO5 (mp-775096) | 0.2120 | 0.031 | 4 |
NbPHO5 (mp-756508) | 0.1733 | 0.088 | 4 |
CrO2 (mvc-11581) | 0.7135 | 0.351 | 2 |
Cr19O48 (mp-850874) | 0.6987 | 0.167 | 2 |
Cr5O12 (mp-19575) | 0.4279 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6582 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6960 | 0.387 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.2320 | 0.046 | 5 |
Li3Cr13Ni3(SO4)24 (mp-743984) | 0.4484 | 0.009 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.2577 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.1959 | 0.052 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4229 | 0.319 | 5 |
InBP2H5NO9 (mp-752709) | 0.6048 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4677 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5768 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6231 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5993 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7349 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv P H O |
Final Energy/Atom-7.4885 eV |
Corrected Energy-126.6858 eV
Uncorrected energy = -119.8158 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -126.6858 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)