Final Magnetic Moment0.002 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-2.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKZnPO4 + K2CO3 |
Band Gap3.858 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/m [11] |
Hall-P 2yb |
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> | 325.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 353.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 287.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 157.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 134.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 157.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 134.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 54.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 271.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 157.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 196.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 271.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 196.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 134.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 134.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 191.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 134.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 162.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 67.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 54.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 108.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 162.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 236.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 287.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 353.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 314.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 275.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 353.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 201.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 275.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 353.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 235.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 260.8 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 260.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 108.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 196.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 162.8 |
Al (mp-134) | <1 1 1> | <0 1 0> | 54.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 275.2 |
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 |
---|---|---|---|
LiSn10(PO4)7 (mp-765193) | 0.5604 | 0.086 | 4 |
K3VPCO7 (mp-770048) | 0.3598 | 0.005 | 5 |
K3FePCO7 (mp-770044) | 0.2768 | 0.001 | 5 |
K3CuPCO7 (mp-772819) | 0.3466 | 0.027 | 5 |
K3MgPCO7 (mp-768670) | 0.2768 | 0.000 | 5 |
K3CoPCO7 (mp-773278) | 0.2423 | 0.004 | 5 |
Na3Li3Fe2P2(CO7)2 (mp-771438) | 0.4988 | 0.019 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.4977 | 0.148 | 6 |
Na5LiMn2P2(CO7)2 (mp-773680) | 0.5146 | 0.273 | 6 |
Na5LiFe2P2(CO7)2 (mp-773446) | 0.5096 | 0.188 | 6 |
Na5LiFe2P2(CO7)2 (mp-773414) | 0.4930 | 0.127 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Zn P C O |
Final Energy/Atom-6.0758 eV |
Corrected Energy-167.5893 eV
Uncorrected energy = -157.9713 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -167.5893 eV
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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)