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-0.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiP3 + P |
Band Gap0.000 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 1 0> | 329.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 207.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 230.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 263.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 214.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 230.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 134.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 362.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 362.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 329.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 263.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 230.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 230.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 329.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 197.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 201.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 201.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 294.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 133.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 230.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 299.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 164.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 296.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 263.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 299.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 224.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 362.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 294.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 296.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 362.0 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 214.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 362.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 149.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 362.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 263.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 129.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 296.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 299.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 268.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 263.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 296.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 164.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 164.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 224.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 329.1 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 329.1 |
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 |
---|---|---|---|
Fe(SiP)4 (mp-9198) | 0.3035 | 0.000 | 3 |
Si2P2Pt (mp-505309) | 0.2696 | 0.124 | 3 |
Co(SiP)3 (mp-29187) | 0.2672 | 0.000 | 3 |
Si4P4Ru (mp-14983) | 0.3221 | 0.000 | 3 |
Si3P2Pt (mp-29157) | 0.1943 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.3791 | 0.003 | 4 |
Li2VSi3O8 (mp-767616) | 0.3674 | 0.092 | 4 |
Li3Mn3(OF)4 (mp-766159) | 0.4141 | 0.048 | 4 |
Li2Si3NiO8 (mp-767953) | 0.3552 | 0.076 | 4 |
Li2Fe3CuO8 (mp-771181) | 0.4145 | 0.084 | 4 |
NiP4 (mp-770274) | 0.1483 | 0.087 | 2 |
FeP4 (mp-27164) | 0.1536 | 0.001 | 2 |
MnP4 (mp-769096) | 0.1585 | 0.053 | 2 |
FeP4 (mp-570553) | 0.1591 | 0.000 | 2 |
P4Ru (mp-1080439) | 0.2046 | 0.016 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.4185 | 0.098 | 5 |
Li4Ti3Mn2Ni3O16 (mp-771397) | 0.4532 | 0.290 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.4447 | 0.284 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.4419 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.4258 | 0.089 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv P |
Final Energy/Atom-5.6505 eV |
Corrected Energy-169.5137 eV
-169.5137 eV = -169.5137 eV (uncorrected energy)
|
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)