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-0.783 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. |
Density7.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.022 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 218.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 142.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 218.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 142.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 291.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 291.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 291.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 218.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 218.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 108.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 217.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 218.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 291.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 73.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 291.9 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 217.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 108.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 291.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 291.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 291.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 218.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 291.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 218.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 291.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 291.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 217.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 291.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 291.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 291.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 291.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 104.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 142.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 217.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 218.9 |
C (mp-66) | <1 0 0> | <1 0 -1> | 217.7 |
C (mp-66) | <1 1 0> | <1 0 -1> | 108.8 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 108.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 291.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 217.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 -1> | 217.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 291.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 108.8 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 291.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 291.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 142.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 108.8 |
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 |
---|---|---|---|
Ba3Y2Cl12 (mp-768957) | 0.5688 | 0.067 | 3 |
Ba3Y2Br12 (mp-777292) | 0.5504 | 0.067 | 3 |
Ba2YI7 (mp-768295) | 0.5877 | 0.062 | 3 |
Ba3(YI6)2 (mp-776579) | 0.5286 | 0.078 | 3 |
K3SbO4 (mp-10543) | 0.4664 | 0.000 | 3 |
SrTaNO2 (mp-780737) | 0.6817 | 0.011 | 4 |
Ba3SrIr2O9 (mp-554266) | 0.6643 | 0.000 | 4 |
BaCaAgF7 (mvc-10396) | 0.6975 | 0.056 | 4 |
K4Na2TeO6 (mp-557698) | 0.6144 | 0.000 | 4 |
LaCrNiO6 (mvc-10039) | 0.6118 | 0.279 | 4 |
AlF3 (mp-635425) | 0.7318 | 0.272 | 2 |
Sr2La2Mg(RuO4)3 (mp-703283) | 0.7098 | 0.003 | 5 |
SrLaTa2(NO)3 (mp-694929) | 0.7205 | 0.019 | 5 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.7371 | 0.053 | 5 |
TiNb2Zn(PbO3)4 (mp-684721) | 0.7379 | 0.059 | 5 |
Ca2La2MgTi3O12 (mp-676461) | 0.7370 | 0.032 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Te O |
Final Energy/Atom-4.3532 eV |
Corrected Energy-187.8696 eV
Uncorrected energy = -174.1296 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -187.8696 eV
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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)