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-0.410 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.846 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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%)
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> | <1 0 0> | 101.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 122.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 274.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 269.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 269.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 137.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 291.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 269.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 291.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 269.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 269.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 291.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 269.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 68.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 137.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 291.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 232.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 174.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 101.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 68.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 232.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 137.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 122.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 58.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 291.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 89.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 291.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 174.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 174.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 269.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 137.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 137.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 174.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 269.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 291.0 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 233.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 291.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 274.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 179.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 274.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 174.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 269.7 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 122.2 |
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 |
---|---|---|---|
Mn3(SiTe3)2 (mp-936838) | 0.5499 | 0.276 | 3 |
Na2Mn2O3 (mp-566788) | 0.4702 | 0.000 | 3 |
Li2Fe3S4 (mp-755933) | 0.4459 | 0.260 | 3 |
Na2Zn2O3 (mp-554845) | 0.5457 | 0.000 | 3 |
Na2Mn2O3 (mp-607868) | 0.4644 | 0.000 | 3 |
LiTiMnO4 (mp-775623) | 0.5666 | 0.096 | 4 |
Li2VCr3O8 (mp-772377) | 0.5497 | 0.064 | 4 |
LiVCuO4 (mp-775214) | 0.5331 | 0.094 | 4 |
Li2VCo3O8 (mp-761729) | 0.5815 | 0.036 | 4 |
Li2VFe3O8 (mp-769914) | 0.5738 | 0.384 | 4 |
ReP4 (mp-27267) | 0.0340 | 0.000 | 2 |
MnP4 (mp-571193) | 0.3077 | 0.001 | 2 |
P3Ru (mp-28400) | 0.4144 | 0.000 | 2 |
MnP4 (mp-487) | 0.3588 | 0.000 | 2 |
MnP4 (mp-569522) | 0.3351 | 0.000 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5578 | 0.264 | 5 |
Li4V2Fe3Co3O16 (mp-778593) | 0.6167 | 0.125 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.5686 | 0.088 | 5 |
Li4V2Co3Ni3O16 (mp-763125) | 0.6220 | 0.119 | 5 |
Li4V2Cr3Co3O16 (mp-767986) | 0.5874 | 0.130 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv P |
Final Energy/Atom-6.8132 eV |
Corrected Energy-272.5269 eV
-272.5269 eV = -272.5269 eV (uncorrected energy)
|
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)