Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.465 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.995 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 261.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 192.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 292.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 302.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 218.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 249.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 192.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 206.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 256.3 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 155.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 109.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 156.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 189.4 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 135.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 149.5 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 90.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.8 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 51.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 149.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 256.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 192.8 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 206.9 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 256.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 192.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 292.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 320.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 156.4 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 314.9 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 224.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 300.1 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 257.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 137.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 192.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 149.5 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 183.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 256.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 183.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 208.5 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 135.0 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 256.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 302.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 112.1 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 103.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 256.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 192.8 |
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 |
---|---|---|---|
Cr2PO5 (mp-770913) | 0.6873 | 0.051 | 3 |
Fe4P2O9 (mp-637226) | 0.5727 | 0.012 | 3 |
Mn4P2O9 (mp-770499) | 0.5595 | 0.013 | 3 |
Cr4P2O9 (mp-773396) | 0.6180 | 0.061 | 3 |
Ni4P2O9 (mp-771899) | 0.6209 | 0.036 | 3 |
Li2Ni(PO4)2 (mp-540059) | 0.5386 | 0.115 | 4 |
Li3Sn3(PO4)4 (mp-758156) | 0.5358 | 0.076 | 4 |
Li3Sn3(PO4)4 (mp-757551) | 0.5206 | 0.064 | 4 |
Al3Si2H3O10 (mp-24601) | 0.5797 | 0.023 | 4 |
Li3V(PO4)2 (mp-540344) | 0.5760 | 0.031 | 4 |
LiVPHO5 (mp-767213) | 0.1203 | 0.000 | 5 |
LiFePHO5 (mp-771864) | 0.0643 | 0.000 | 5 |
LiCoPHO5 (mp-770053) | 0.1835 | 0.030 | 5 |
LiMnPHO5 (mp-769993) | 0.2319 | 0.006 | 5 |
LiFePHO5 (mp-705884) | 0.2511 | 0.002 | 5 |
Li2VCrP2(HO5)2 (mp-765060) | 0.0679 | 0.001 | 6 |
Li2VCrP2(HO5)2 (mp-765042) | 0.0668 | 0.001 | 6 |
Li2VFeP2(HO5)2 (mp-765377) | 0.0670 | 0.001 | 6 |
Li2VCrP2(HO5)2 (mp-763880) | 0.0733 | 0.001 | 6 |
Li2VCrP2(HO5)2 (mp-763879) | 0.0708 | 0.002 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-6.8332 eV |
Corrected Energy-134.0466 eV
-134.0466 eV = -122.9977 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 4.0260 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)