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-1.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.263 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. |
Density1.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2H16N4O7 + PHN2 + PH4NO3 + N2 |
Band Gap2.386 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 [2] |
Hall-P 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 -1> | 206.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 231.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 210.5 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 206.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 231.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 231.5 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 249.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 308.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 313.7 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 292.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 166.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 250.9 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 206.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 154.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 274.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 250.9 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 292.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 250.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 313.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 137.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 313.7 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 137.4 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 231.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 -1 0> | 249.7 |
LaF3 (mp-905) | <1 0 0> | <1 1 -1> | 265.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 203.0 |
PbS (mp-21276) | <1 1 1> | <1 -1 0> | 249.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 203.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 250.9 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 210.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 203.0 |
InP (mp-20351) | <1 1 1> | <1 -1 0> | 249.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 -1> | 265.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 313.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 -1> | 137.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 -1 0> | 166.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 188.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 231.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 313.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 -1> | 206.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 250.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 188.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 -1> | 265.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 231.5 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 206.0 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 250.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 -1 0> | 166.4 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 206.0 |
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 |
---|---|---|---|
H2S2O7 (mp-707293) | 0.6082 | 0.128 | 3 |
H3ClO5 (mp-625148) | 0.5529 | 0.044 | 3 |
P(HO)3 (mp-28157) | 0.5940 | 0.004 | 3 |
H4SO5 (mp-626486) | 0.5310 | 0.055 | 3 |
Si2H2O3 (mp-627334) | 0.6248 | 0.593 | 3 |
MnP(HO)7 (mp-735547) | 0.5214 | 0.436 | 4 |
VH10SO10 (mp-745132) | 0.5247 | 0.519 | 4 |
Li2Cr2H4O9 (mp-744929) | 0.5389 | 0.065 | 4 |
H2SeNO4 (mp-696482) | 0.4873 | 0.336 | 4 |
H6S(NO2)2 (mp-721268) | 0.5190 | 0.320 | 4 |
Cu2H6C3N4O (mp-697660) | 0.6045 | 0.189 | 5 |
PH8C2NO4 (mp-708955) | 0.5388 | 0.104 | 5 |
PH6CNO3 (mp-542745) | 0.5930 | 0.075 | 5 |
P2H17C4NO8 (mp-559679) | 0.5902 | 0.096 | 5 |
P5H5N6(Cl4O)2 (mp-707469) | 0.5852 | 0.021 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.6105 | 0.173 | 6 |
PH8C2SNO2 (mp-561476) | 0.5569 | 0.119 | 6 |
ZnP2H15C5NO9 (mp-707294) | 0.5510 | 0.097 | 6 |
Al2P3H17C4(NO6)2 (mp-709723) | 0.6148 | 0.056 | 6 |
PH9C2NO3F (mp-600215) | 0.3712 | 0.153 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7353 | 0.038 | 7 |
CsCu3As8H24C8(IO2)4 (mp-605196) | 0.6605 | 0.136 | 7 |
MgH16C4S4N2(O4F3)4 (mp-606304) | 0.6816 | 0.594 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H N O |
Final Energy/Atom-5.6841 eV |
Corrected Energy-258.5271 eV
-258.5271 eV = -250.0997 eV (uncorrected energy) - 8.4275 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)