Final Magnetic Moment1.012 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5NF2 + H3OF + H4NF + N2 + Cu |
Band Gap0.144 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 232.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 232.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 325.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 232.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 232.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 232.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 325.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 232.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 139.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 46.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 325.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 232.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 139.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 232.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 278.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 232.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 232.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 185.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 278.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 232.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 325.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 232.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 185.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 278.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 232.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 325.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 232.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 185.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 185.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 139.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 46.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 325.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 232.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 325.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 185.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 325.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 232.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 232.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 232.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 232.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 278.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 232.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 232.2 |
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 |
---|---|---|---|
Na5P3(H3O4)4 (mp-703521) | 0.6375 | 0.019 | 4 |
Na2PH15O11 (mp-708993) | 0.6461 | 0.019 | 4 |
Na4P4(H2O5)3 (mp-740750) | 0.6417 | 0.032 | 4 |
NaH5SO4 (mp-540554) | 0.6648 | 0.027 | 4 |
NaP(HO2)2 (mp-697367) | 0.6831 | 0.032 | 4 |
CoPH6NO5 (mp-743840) | 0.5141 | 0.008 | 5 |
NiPH6NO5 (mp-735535) | 0.5002 | 0.001 | 5 |
CdPH6NO5 (mp-505364) | 0.5167 | 0.005 | 5 |
MnPH6NO5 (mp-743841) | 0.5205 | 0.001 | 5 |
FePH6NO5 (mp-735529) | 0.5000 | 0.002 | 5 |
NaMgH4SO6F (mp-766031) | 0.7438 | 0.007 | 6 |
Na5P3H48C4N(O9F)3 (mp-738718) | 0.6760 | 0.047 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H N O F |
Final Energy/Atom-4.7902 eV |
Corrected Energy-815.9833 eV
-815.9833 eV = -804.7467 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)