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 OrderingAFM |
Formation Energy / Atom-2.347 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCoP2HO7 |
Band Gap3.092 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 281.0 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 168.6 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 237.4 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 194.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 292.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 323.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 346.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 281.0 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 296.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 202.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 243.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 242.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 292.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 303.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 281.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 310.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 301.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 217.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 296.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 264.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 323.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 346.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 323.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 327.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 308.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 290.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 323.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 352.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 241.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 327.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 308.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 202.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 308.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 202.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 202.0 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 327.9 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 178.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 281.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 202.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 -1> | 168.6 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 131.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.5 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 178.0 |
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 |
---|---|---|---|
Zn3(PO6)2 (mp-867973) | 0.5732 | 0.605 | 3 |
Fe4P7O24 (mp-504312) | 0.5606 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.5529 | 0.092 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.5453 | 0.065 | 3 |
Mn4P7O24 (mp-690039) | 0.5409 | 0.019 | 3 |
Na2P3HO9 (mp-978284) | 0.5219 | 0.000 | 4 |
LiP4WO12 (mp-763383) | 0.5157 | 0.107 | 4 |
TiH2SO6 (mp-505139) | 0.5018 | 0.004 | 4 |
Li2Cr(PO3)5 (mp-850882) | 0.5005 | 0.143 | 4 |
LiMn2P3O11 (mp-540021) | 0.5029 | 0.281 | 4 |
LiVP2HO7 (mp-767683) | 0.2496 | 0.043 | 5 |
LiMnP2HO7 (mp-773554) | 0.2197 | 0.028 | 5 |
NaNiP2HO7 (mp-743636) | 0.2981 | 0.000 | 5 |
LiFeP2HO7 (mp-781683) | 0.2177 | 0.019 | 5 |
NaCoP2HO7 (mp-703256) | 0.0766 | 0.002 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6412 | 0.047 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6202 | 0.014 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.4282 | 0.052 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6748 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co P H O |
Final Energy/Atom-6.5414 eV |
Corrected Energy-339.7740 eV
Uncorrected energy = -313.9860 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -339.7740 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)