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-1.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.288 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2GaP3H8(NO6)2 |
Band Gap2.353 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 265.9 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 194.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 138.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 265.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 138.1 |
TiO2 (mp-2657) | <0 0 1> | <1 -1 -1> | 194.6 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 138.1 |
PbSe (mp-2201) | <1 0 0> | <1 -1 -1> | 194.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 265.9 |
CdSe (mp-2691) | <1 0 0> | <1 -1 -1> | 194.6 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 265.9 |
GaSb (mp-1156) | <1 0 0> | <1 -1 -1> | 194.6 |
GaTe (mp-542812) | <1 0 0> | <0 1 -1> | 135.9 |
ZnTe (mp-2176) | <1 0 0> | <1 -1 -1> | 194.6 |
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 |
---|---|---|---|
PH7N2O3 (mp-707905) | 0.6945 | 0.050 | 4 |
Cu4H7SO11 (mp-698171) | 0.7301 | 0.216 | 4 |
H13S2N3O8 (mp-757652) | 0.7238 | 0.002 | 4 |
VH8C2NO3 (mp-746681) | 0.7327 | 0.128 | 5 |
CoH22N7(ClO2)4 (mp-694994) | 0.6980 | 0.562 | 5 |
Li3Fe4P3H12O19 (mp-763732) | 0.7315 | 0.225 | 5 |
CuPH4O5F (mp-721471) | 0.7488 | 0.000 | 5 |
Na6Ga5Si7H15O32 (mp-686308) | 0.7421 | 0.142 | 5 |
Zn3P3H10C2NO13 (mp-709326) | 0.5275 | 0.250 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.5913 | 0.029 | 6 |
ZnP2H11C2NO8 (mp-707953) | 0.7353 | 0.055 | 6 |
TeH9SN2O5F3 (mp-707276) | 0.6157 | 0.000 | 6 |
CuH20C2S3(NO)8 (mp-696200) | 0.6296 | 0.154 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7323 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ga_d P H N O |
Final Energy/Atom-5.7881 eV |
Corrected Energy-670.5848 eV
Uncorrected energy = -648.2648 eV
Composition-based energy adjustment (-0.465 eV/atom x 48.0 atoms) = -22.3200 eV
Corrected energy = -670.5848 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)