Final Magnetic Moment0.002 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-0.965 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. |
Density1.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.976 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 202.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 101.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 162.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 101.3 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 101.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 127.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 127.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 255.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 162.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 255.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 101.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 101.3 |
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 |
---|---|---|---|
PNCl2 (mp-648211) | 0.5006 | 0.010 | 3 |
PNF2 (mp-31489) | 0.5030 | 0.005 | 3 |
PNF2 (mp-554776) | 0.4187 | 0.007 | 3 |
PNF2 (mp-555443) | 0.3872 | 0.005 | 3 |
PBr2N (mp-652220) | 0.3569 | 0.000 | 3 |
GaSe2NCl6 (mp-567956) | 0.6566 | 0.085 | 4 |
AlS2(NCl2)2 (mp-557272) | 0.6370 | 0.090 | 4 |
P2NCl5O (mp-559917) | 0.4030 | 0.016 | 4 |
BeP2(HO)4 (mp-695815) | 0.5436 | 0.026 | 4 |
P4S(NF)6 (mp-556050) | 0.6451 | 0.047 | 4 |
CrO3 (mp-779941) | 0.6267 | 0.075 | 2 |
V2O5 (mp-776344) | 0.5202 | 0.012 | 2 |
CrO3 (mp-772550) | 0.6323 | 0.058 | 2 |
P2O5 (mp-2173) | 0.6251 | 0.005 | 2 |
CrO3 (mp-510421) | 0.6046 | 0.044 | 2 |
FeBN3O3F4 (mp-631397) | 0.5971 | 0.417 | 5 |
PSN(Cl2O)2 (mp-557775) | 0.7467 | 0.125 | 5 |
P2SN3Cl5O (mp-662720) | 0.3791 | 0.141 | 5 |
BS2N2OF7 (mp-556762) | 0.6301 | 0.227 | 5 |
LiC2S2N(O2F3)2 (mp-557395) | 0.5200 | 0.216 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P N Cl |
Final Energy/Atom-4.9335 eV |
Corrected Energy-426.4565 eV
Uncorrected energy = -394.6765 eV
Composition-based energy adjustment (-0.361 eV/atom x 20.0 atoms) = -7.2200 eV
Composition-based energy adjustment (-0.614 eV/atom x 40.0 atoms) = -24.5600 eV
Corrected energy = -426.4565 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)