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-0.252 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.198 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 155.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 218.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 218.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 218.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 218.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 197.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 218.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 218.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 218.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 218.6 |
C (mp-48) | <1 0 0> | <0 1 1> | 155.0 |
C (mp-48) | <1 0 1> | <0 1 0> | 219.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 218.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 218.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 218.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 197.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 218.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 218.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 218.6 |
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 |
---|---|---|---|
Ni5Ge2P3 (mp-662818) | 0.5431 | 0.043 | 3 |
SiNi2As (mp-21598) | 0.6347 | 0.040 | 3 |
Zr3NiSb7 (mp-22174) | 0.6312 | 0.000 | 3 |
Ag5Te2Cl (mp-569467) | 0.6050 | 0.000 | 3 |
SiNi2P (mp-510422) | 0.6300 | 0.022 | 3 |
MgSi2 (mp-1073630) | 0.6443 | 0.239 | 2 |
Mg4Si3 (mp-1074331) | 0.6540 | 0.153 | 2 |
Mg3Si4 (mp-1075263) | 0.6043 | 0.198 | 2 |
Cs2Se (mp-1011730) | 0.6104 | 0.292 | 2 |
ZrBi2 (mp-29642) | 0.6020 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Te Cl |
Final Energy/Atom-2.9645 eV |
Corrected Energy-201.3903 eV
Uncorrected energy = -189.7263 eV
Composition-based energy adjustment (-0.422 eV/atom x 16.0 atoms) = -6.7520 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -201.3903 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)