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-2.938 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3(PO4)2 + SrCo2(PO4)2 + Sr2P2O7 + CoO |
Band Gap2.856 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 286.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 248.4 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 249.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 124.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 211.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 310.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 317.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 255.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 160.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 248.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.8 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 211.8 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 158.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 255.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 191.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 264.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 166.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 320.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 310.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 160.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 273.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 160.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 310.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 246.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.2 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 264.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 246.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 318.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 275.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.2 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 286.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 255.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 91.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 273.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 310.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.0 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 264.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 310.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 315.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 213.8 |
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 |
---|---|---|---|
La2SiO5 (mp-771045) | 0.5389 | 0.050 | 3 |
K2RuO4 (mp-17789) | 0.5843 | 0.000 | 3 |
Ca3(PO4)2 (mp-753711) | 0.5403 | 0.076 | 3 |
Na2Mo2O7 (mp-25774) | 0.5719 | 0.000 | 3 |
In2PO5 (mp-31232) | 0.5627 | 0.000 | 3 |
Na4MoS3O14 (mp-565395) | 0.4395 | 0.000 | 4 |
K3V3(BiO6)2 (mp-622115) | 0.4828 | 0.000 | 4 |
In2Ag3(PO4)3 (mp-559520) | 0.4914 | 0.005 | 4 |
SrNi2(PO4)2 (mp-19647) | 0.3479 | 0.030 | 4 |
CaV2(PO4)2 (mvc-9882) | 0.4762 | 0.093 | 4 |
SrMgNi(PO4)2 (mvc-2996) | 0.3247 | 0.019 | 5 |
SrCaV(PO4)2 (mvc-3010) | 0.2775 | 0.027 | 5 |
SrCaNi(PO4)2 (mvc-3009) | 0.1855 | 0.033 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.1904 | 0.009 | 5 |
SrCaFe(PO4)2 (mvc-3052) | 0.1317 | 0.014 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.7361 | 0.095 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7485 | 0.000 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6474 | 0.005 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5888 | 0.018 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.7121 | 0.725 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Ca_sv Co P O |
Final Energy/Atom-7.0703 eV |
Corrected Energy-198.8133 eV
-198.8133 eV = -183.8286 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.7480 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)