Final Magnetic Moment3.000 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-2.754 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(PO4)2 + NaPO3 + NaZr2(PO4)3 + ZrP2O7 |
Band Gap3.218 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 0 1> | 347.8 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 245.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 176.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 331.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 323.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 239.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 231.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 127.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 296.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 147.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 338.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 147.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 245.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 197.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 138.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 294.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 207.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 323.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 300.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 304.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 300.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 184.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 296.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 294.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 225.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 225.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 304.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 169.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.5 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 252.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 231.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 254.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 344.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 344.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 323.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 296.5 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 1> | 276.3 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 138.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 299.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 300.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 302.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 323.4 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 331.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 295.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 347.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 239.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.5 |
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 |
---|---|---|---|
Cd(PO3)2 (mp-866339) | 0.4318 | 0.002 | 3 |
Mn6P7O24 (mp-704266) | 0.4614 | 0.003 | 3 |
V6P7O24 (mp-32423) | 0.4012 | 0.031 | 3 |
Cr6P7O24 (mp-705405) | 0.4542 | 0.021 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4742 | 0.038 | 3 |
ZnP2WO7 (mvc-5625) | 0.2816 | 0.230 | 4 |
TiZnP2O7 (mvc-5417) | 0.3514 | 0.224 | 4 |
LiTiP2O7 (mp-753627) | 0.3207 | 0.084 | 4 |
Li2Mn3(P2O7)2 (mp-705262) | 0.3570 | 0.023 | 4 |
Li2V3(P2O7)2 (mp-763475) | 0.3261 | 0.046 | 4 |
Cr19O48 (mp-850874) | 0.7375 | 0.097 | 2 |
Cr5O12 (mp-19575) | 0.6973 | 0.025 | 2 |
Li7FeCo3(PO4)6 (mp-780179) | 0.4621 | 0.131 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.4540 | 0.035 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4438 | 0.041 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.0810 | 0.027 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.1955 | 0.028 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.5225 | 0.041 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5785 | 0.195 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5230 | 0.255 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5160 | 0.020 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.5049 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5226 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Zr_sv Co P O |
Final Energy/Atom-7.1864 eV |
Corrected Energy-169.8065 eV
-169.8065 eV = -158.1005 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 1.8740 eV (MP Advanced 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)