Final Magnetic Moment0.003 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-2.001 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. |
Density5.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.288 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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) | <1 0 0> | <0 1 0> | 209.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 169.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 169.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 167.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 278.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 278.6 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 118.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 167.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 222.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 278.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 334.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 144.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 144.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 334.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 167.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 133.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 334.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 278.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 167.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 111.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 278.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 222.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 222.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 278.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 118.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 118.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 278.6 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 144.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 334.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 167.1 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 118.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 169.6 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 144.5 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 104.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 278.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 278.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 167.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 222.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 167.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 144.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 169.6 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 278.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 278.6 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.6502 | 0.028 | 3 |
Fe15(Ge2O9)4 (mp-650055) | 0.5848 | 0.042 | 3 |
VGeO3 (mp-769968) | 0.6782 | 0.038 | 3 |
MgSiO3 (mp-1020118) | 0.6816 | 0.036 | 3 |
CoGeO3 (mp-561981) | 0.6775 | 0.063 | 3 |
MgCrPO5 (mvc-3244) | 0.5689 | 0.973 | 4 |
ZnSiNiO5 (mvc-3232) | 0.6116 | 0.215 | 4 |
MgVPO5 (mvc-3281) | 0.5503 | 0.217 | 4 |
ZnCoPO5 (mvc-3227) | 0.5851 | 0.082 | 4 |
Li4Ti2Si4O13 (mp-765243) | 0.6141 | 0.083 | 4 |
Li3CoSiBO7 (mp-771492) | 0.5915 | 0.086 | 5 |
Li3CrSiBO7 (mp-773206) | 0.6085 | 0.083 | 5 |
Na2SiBiBO7 (mp-772999) | 0.6532 | 0.085 | 5 |
Li3CrBAsO7 (mp-772733) | 0.6647 | 0.084 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.7227 | 0.026 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7395 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Si Te Pb_d O |
Final Energy/Atom-5.5171 eV |
Corrected Energy-403.2564 eV
-403.2564 eV = -375.1648 eV (uncorrected energy) - 28.0916 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)