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-0.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPNCl2 + S8O + PCl3O + SCl + N2 |
Band Gap4.017 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 281.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 281.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 168.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 281.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 137.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 153.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 137.2 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 211.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 137.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 281.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 211.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 168.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 211.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 137.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 137.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 281.7 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 281.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 281.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 153.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 211.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 153.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 211.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 211.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 168.4 |
C (mp-48) | <1 0 0> | <0 1 1> | 154.2 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 137.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 211.3 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 153.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 140.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 153.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 281.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 281.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 153.0 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 137.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 168.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 281.7 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 137.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 211.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 153.0 |
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-23375) | 0.2851 | 0.004 | 3 |
PBr2N (mp-23457) | 0.3291 | 0.004 | 3 |
S3N2O5 (mp-29224) | 0.4648 | 0.187 | 3 |
H8C3O2 (mp-555128) | 0.4647 | 0.227 | 3 |
H2CO (mp-555711) | 0.4584 | 0.324 | 3 |
PBrNF (mp-559366) | 0.4279 | 0.014 | 4 |
PNClF (mp-554472) | 0.3183 | 0.008 | 4 |
SNClO (mp-558844) | 0.2676 | 0.274 | 4 |
P6N6Cl10O (mp-680008) | 0.3080 | 0.012 | 4 |
SNClO (mp-667281) | 0.2790 | 0.292 | 4 |
CrO3 (mp-778716) | 0.5579 | 0.075 | 2 |
CrO3 (mp-776563) | 0.4924 | 0.101 | 2 |
P2O5 (mp-562613) | 0.5541 | 0.010 | 2 |
SeO3 (mp-27519) | 0.5326 | 0.018 | 2 |
SO3 (mp-2414) | 0.4519 | 0.000 | 2 |
PS2N3(Cl2O)2 (mp-559089) | 0.1960 | 0.240 | 5 |
P3SN4Cl5O (mp-624218) | 0.3703 | 0.085 | 5 |
CSCl(OF)3 (mp-558648) | 0.4895 | 0.080 | 5 |
PS2N(Cl3O2)2 (mp-559879) | 0.4846 | 0.128 | 5 |
CS4N2(OF)3 (mp-555309) | 0.5657 | 0.203 | 5 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.5803 | 0.311 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.5136 | 0.222 | 6 |
PS2N3Cl2(OF)2 (mp-558888) | 0.5019 | 0.278 | 6 |
PH9AuC3ClO3 (mp-555921) | 0.5873 | 0.151 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.3871 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P S N Cl O |
Final Energy/Atom-4.9381 eV |
Corrected Energy-242.4901 eV
-242.4901 eV = -237.0271 eV (uncorrected energy) - 5.4630 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)