Final Magnetic Moment3.001 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-2.323 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(PO4)2 + SnP2O7 + Sn3(PO4)2 + SnO2 |
Band Gap0.758 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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) | <1 0 0> | <0 0 1> | 220.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 212.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 72.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 246.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 216.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 220.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 288.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 282.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 220.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 220.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 308.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 288.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 314.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 251.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 246.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 212.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 314.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 220.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 288.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 246.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 64.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 323.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 94.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 323.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 220.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 62.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 246.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 157.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 323.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 323.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 94.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 194.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 251.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 345.7 |
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 |
---|---|---|---|
V2P3O10 (mp-540351) | 0.4945 | 0.116 | 3 |
Co2P3O10 (mp-25658) | 0.4894 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.4536 | 0.277 | 3 |
Ni2P3O10 (mp-25610) | 0.4965 | 0.052 | 3 |
Fe3(PO4)4 (mp-697810) | 0.5320 | 0.329 | 3 |
CrSb(PO4)2 (mp-775076) | 0.3288 | 0.085 | 4 |
MnSn3(PO4)4 (mp-771800) | 0.0606 | 0.070 | 4 |
NiSn3(PO4)4 (mp-771749) | 0.0724 | 0.126 | 4 |
V3Sb(PO4)4 (mp-774131) | 0.3430 | 0.061 | 4 |
MnSb3(PO4)4 (mp-774091) | 0.3415 | 0.213 | 4 |
Cr19O48 (mp-850874) | 0.7310 | 0.167 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.4050 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.4060 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.4057 | 0.035 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.3781 | 0.033 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.4037 | 0.023 | 5 |
InBP2H5NO9 (mp-752709) | 0.6250 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6279 | 0.003 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6885 | 0.030 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6865 | 0.052 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7082 | 0.081 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7301 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Sn_d P O |
Final Energy/Atom-6.7727 eV |
Corrected Energy-175.1751 eV
Uncorrected energy = -162.5451 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -175.1751 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)