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-3.130 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2SiO5 |
Band Gap4.071 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 224.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 157.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 52.5 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 289.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 210.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 307.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 210.2 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 292.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 135.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 224.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 210.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 307.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 210.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 230.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 208.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 230.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 225.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 210.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 277.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 210.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 180.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 224.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 262.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 307.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 208.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 264.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 157.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 210.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 208.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 314.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 219.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 269.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 210.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 264.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 210.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 229.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 230.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 180.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 176.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 233.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 210.2 |
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 |
---|---|---|---|
Li2Mn3F8 (mp-775265) | 0.5904 | 0.051 | 3 |
Li2Mn3F8 (mp-763093) | 0.6111 | 0.061 | 3 |
Li2Mn3F8 (mp-763092) | 0.5161 | 0.056 | 3 |
Mg(BiO2)4 (mvc-2854) | 0.5926 | 0.147 | 3 |
Li2Fe3F8 (mp-776727) | 0.5888 | 0.719 | 3 |
Li4Ti4Co5O18 (mp-777142) | 0.6371 | 0.107 | 4 |
Li2Fe4OF8 (mp-764795) | 0.6229 | 0.301 | 4 |
ZnFe2CoO7 (mvc-7724) | 0.6463 | 0.255 | 4 |
MgCoSb2O7 (mvc-7718) | 0.6369 | 0.366 | 4 |
ZnCoSn2O7 (mvc-8217) | 0.6235 | 0.281 | 4 |
IrSe3 (mp-685099) | 0.6751 | 0.102 | 2 |
Fe7O9 (mp-705558) | 0.6737 | 0.220 | 2 |
Al2O3 (mp-684713) | 0.6774 | 0.203 | 2 |
Li4Ti3Mn4Cr2O18 (mp-768100) | 0.7245 | 0.078 | 5 |
Li4Ti4Mn4CoO18 (mp-775678) | 0.7176 | 0.525 | 5 |
Li4Ti4Mn4CrO18 (mp-769455) | 0.7232 | 0.081 | 5 |
Li4Ti3Mn4(FeO9)2 (mp-775551) | 0.6927 | 0.074 | 5 |
Li4Ti4Mn(Co2O9)2 (mp-769441) | 0.6857 | 0.173 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Si O |
Final Energy/Atom-7.3977 eV |
Corrected Energy-250.7730 eV
-250.7730 eV = -236.7272 eV (uncorrected energy) - 14.0458 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)