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-2.298 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O + Li4P2O7 |
Band Gap1.327 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 [1] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 217.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 71.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 320.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 192.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 168.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 64.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 128.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 54.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 192.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 217.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 168.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 235.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 336.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 168.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 168.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 201.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 128.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 192.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 134.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 250.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 284.2 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 256.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 235.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 217.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 168.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 187.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 100.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 313.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 134.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 62.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 163.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 302.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 302.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 187.8 |
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 |
---|---|---|---|
Na3VO4 (mp-780545) | 0.1881 | 0.000 | 3 |
Na3AsO4 (mp-756044) | 0.1708 | 0.000 | 3 |
Na3FeO4 (mp-849404) | 0.3014 | 0.032 | 3 |
Na3VO4 (mp-764673) | 0.2755 | 0.019 | 3 |
Li3PO4 (mp-13725) | 0.2087 | 0.000 | 3 |
Li5Cu(PO4)2 (mp-779472) | 0.1014 | 0.029 | 4 |
Li2CuPO4 (mp-778949) | 0.1331 | 0.059 | 4 |
Li5Cu(PO4)2 (mp-779046) | 0.0909 | 0.031 | 4 |
Li2CuPO4 (mp-27063) | 0.1052 | 0.058 | 4 |
Li5Cu(PO4)2 (mp-772939) | 0.0869 | 0.031 | 4 |
CdP2 (mp-913) | 0.6787 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.6756 | 0.190 | 2 |
Si3H (mp-995193) | 0.5347 | 0.033 | 2 |
Si3H (mp-1040468) | 0.5514 | 0.046 | 2 |
CdP2 (mp-12112) | 0.6783 | 0.000 | 2 |
Si (mp-16220) | 0.7212 | 0.339 | 1 |
Si (mp-971661) | 0.6016 | 0.082 | 1 |
C (mp-1078845) | 0.7295 | 0.266 | 1 |
C (mp-1080826) | 0.7406 | 0.299 | 1 |
Si (mp-1095269) | 0.7318 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.0869 eV |
Corrected Energy-206.0179 eV
-206.0179 eV = -194.7813 eV (uncorrected energy) - 11.2366 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)