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-2.427 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 |
Band Gap2.162 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 126.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 237.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 144.3 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 263.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 249.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 192.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 295.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 295.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 291.1 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 237.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 240.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 229.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 321.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 126.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 207.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.0 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 244.9 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 306.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 192.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 193.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 173.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 176.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 263.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 176.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 137.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 291.1 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 329.3 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 237.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 291.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 247.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 295.0 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 247.9 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 197.6 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 197.6 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 263.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 321.6 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 183.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 291.1 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 177.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 291.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 322.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 291.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 177.8 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 177.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 322.7 |
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 |
---|---|---|---|
P2WO7 (mvc-5592) | 0.1586 | 0.182 | 3 |
FeP2O7 (mp-540321) | 0.1894 | 0.163 | 3 |
MoP2O7 (mvc-5951) | 0.1717 | 0.106 | 3 |
MoP2O7 (mp-540270) | 0.1638 | 0.106 | 3 |
CoP2O7 (mp-540262) | 0.2275 | 0.075 | 3 |
Li2Fe(PO3)8 (mp-694564) | 0.3758 | 0.081 | 4 |
Li3V3P8O29 (mp-764178) | 0.3780 | 0.046 | 4 |
Na3CrP8O23 (mp-24903) | 0.4425 | 0.000 | 4 |
Na3VP8O23 (mp-25116) | 0.4411 | 0.000 | 4 |
Li3Bi3P8O29 (mp-778111) | 0.4391 | 0.091 | 4 |
Cr19O48 (mp-850874) | 0.6082 | 0.097 | 2 |
V5O12 (mp-776915) | 0.5905 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.6190 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.5550 | 0.025 | 2 |
Cr3O8 (mp-557959) | 0.7057 | 0.048 | 2 |
VFeP2(HO5)2 (mp-765969) | 0.6019 | 0.055 | 5 |
Zr2P3H4NO12 (mp-39770) | 0.5863 | 0.000 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5184 | 0.005 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5649 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5686 | 0.026 | 5 |
KFeBP2HO9 (mp-635134) | 0.5740 | 0.013 | 6 |
RbScBP2HO9 (mp-23809) | 0.6099 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6160 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6199 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.4772 | 0.027 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5048 | 0.050 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P O |
Final Energy/Atom-6.8827 eV |
Corrected Energy-147.4861 eV
-147.4861 eV = -137.6540 eV (uncorrected energy) - 9.8321 eV (MP Anion 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)