Final Magnetic Moment1.000 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-2.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbP + NbPO5 + H2O |
Band Gap0.136 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 225.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 199.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 159.2 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 78.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 203.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 348.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 195.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 166.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 202.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 277.7 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 231.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 348.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 195.3 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 156.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 202.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 323.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 261.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 318.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 230.7 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 292.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 348.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 156.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 222.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 312.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 62.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 166.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 278.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 318.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 312.6 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 231.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 348.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 174.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 277.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 358.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 225.3 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 195.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 319.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.2 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 222.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 261.1 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 277.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 160.2 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 222.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 238.8 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 244.1 |
Te2W (mp-22693) | <1 1 0> | <1 -1 1> | 111.2 |
TePb (mp-19717) | <1 1 1> | <1 -1 -1> | 231.7 |
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 |
---|---|---|---|
Ni2(SO4)3 (mp-779193) | 0.4626 | 0.160 | 3 |
Ni2(SO4)3 (mp-770220) | 0.3759 | 0.212 | 3 |
CrP2O7 (mvc-14928) | 0.4573 | 0.093 | 3 |
NiP2O7 (mvc-15036) | 0.4521 | 0.227 | 3 |
CrP2O7 (mp-540267) | 0.4567 | 0.093 | 3 |
CrPHO5 (mp-774136) | 0.2566 | 0.027 | 4 |
SnPHO5 (mp-775543) | 0.2520 | 0.000 | 4 |
FePHO5 (mp-767277) | 0.2425 | 0.145 | 4 |
MnPHO5 (mp-775096) | 0.3156 | 0.022 | 4 |
TiPHO5 (mp-754297) | 0.1733 | 0.024 | 4 |
Cr19O48 (mp-850874) | 0.7338 | 0.167 | 2 |
Cr5O12 (mp-19575) | 0.4413 | 0.142 | 2 |
VO2 (mvc-6918) | 0.7137 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7498 | 0.281 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.2899 | 0.046 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.4738 | 0.229 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.2941 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.2514 | 0.052 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4435 | 0.319 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6249 | 0.046 | 6 |
InBP2H5NO9 (mp-752709) | 0.6220 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5148 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5919 | 0.114 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6030 | 0.072 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv P H O |
Final Energy/Atom-7.5106 eV |
Corrected Energy-127.1925 eV
-127.1925 eV = -120.1696 eV (uncorrected energy) - 7.0229 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)