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-2.045 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.317 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. |
Density5.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2WO7 + Zn2P2O7 + W |
Band Gap1.447 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) | <1 0 0> | <0 1 -1> | 217.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 229.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 229.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.3 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 163.1 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 109.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 271.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 217.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 191.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 294.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 316.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 229.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 171.8 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 191.3 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 217.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 304.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 294.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 286.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 271.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 304.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 294.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 217.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 164.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 191.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 294.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 217.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 316.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 319.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 191.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 360.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 304.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 258.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 255.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 319.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 243.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 229.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 265.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 243.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.3 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 217.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 191.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 255.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 294.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 180.5 |
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 |
---|---|---|---|
Cu4(PO4)3 (mp-673151) | 0.4377 | 0.039 | 3 |
Na2Ge2O5 (mp-772769) | 0.4849 | 0.032 | 3 |
Na2Si2O5 (mp-554383) | 0.4263 | 0.003 | 3 |
MgTe2O7 (mvc-6996) | 0.5572 | 0.249 | 3 |
CrCuO4 (mvc-10471) | 0.5245 | 0.066 | 3 |
LiFeP2O7 (mp-762669) | 0.4227 | 0.226 | 4 |
Li3Fe3(PO4)4 (mp-31797) | 0.4431 | 0.049 | 4 |
LiMnP2O7 (mp-32022) | 0.4597 | 0.182 | 4 |
Rb2Ca2(SiO3)3 (mp-1020641) | 0.4472 | 0.000 | 4 |
LiCoP2O7 (mp-31571) | 0.3330 | 0.114 | 4 |
Na2Li2V3P2O13 (mp-853239) | 0.7282 | 0.061 | 5 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.7162 | 0.280 | 5 |
Mn2Cu5P4(HO9)2 (mp-745163) | 0.6858 | 0.015 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.7224 | 0.129 | 5 |
Na2Al2Si3(HO3)4 (mp-510599) | 0.6952 | 0.565 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Zn P W_pv O |
Final Energy/Atom-6.6278 eV |
Corrected Energy-164.3454 eV
-164.3454 eV = -145.8114 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 8.7020 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)