Final Magnetic Moment4.877 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-2.435 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.112 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + Cr5O12 + O2 |
Band Gap0.000 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 MauguinI212121 [24] |
HallI 2b 2c |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 194.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 137.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 137.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 194.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 193.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 193.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 193.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 137.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 137.9 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 193.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 136.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 136.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 1> | 193.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 136.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSiO3 (mp-699377) | 0.4517 | 0.082 | 3 |
MgSiO3 (mp-772412) | 0.5045 | 0.107 | 3 |
CaGeO3 (mp-554549) | 0.4349 | 0.039 | 3 |
CdGeO3 (mp-7588) | 0.4212 | 0.042 | 3 |
La3Al5O12 (mp-780432) | 0.5949 | 0.033 | 3 |
MgCr2(SiO4)3 (mvc-12281) | 0.3408 | 0.903 | 4 |
Ca2Fe2(SiO4)3 (mvc-12271) | 0.2835 | 0.429 | 4 |
Ca2Mn2(SiO4)3 (mvc-12258) | 0.2842 | 0.208 | 4 |
Ca2Cr2(SiO4)3 (mvc-11377) | 0.2480 | 0.170 | 4 |
LiCr2(PO4)3 (mp-31717) | 0.2355 | 0.099 | 4 |
NaMn2V3(PbO6)2 (mp-706292) | 0.4722 | 0.000 | 5 |
Na3Ca10Mn7V12O48 (mp-694988) | 0.4789 | 0.161 | 5 |
Li3MnV(PO4)3 (mp-779826) | 0.4332 | 0.142 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.4799 | 0.069 | 5 |
Ca3Hf2Fe2SiO12 (mp-743575) | 0.5008 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4820 | 0.116 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6652 | 0.158 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4589 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4348 | 0.104 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.6800 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-7.0479 eV |
Corrected Energy-571.3607 eV
-571.3607 eV = -521.5468 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 16.1040 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)