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 OrderingNM |
Formation Energy / Atom-2.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2Cu(PO4)2 + Ca2P2O7 + CuO |
Band Gap0.607 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 242.4 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 320.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 267.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 249.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 213.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 160.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 267.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 266.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 279.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 267.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 213.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 199.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 225.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 199.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 113.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 279.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 311.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 199.5 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 158.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 279.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 199.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 237.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 279.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 279.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 159.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 311.6 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 245.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 279.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 279.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 319.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 213.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 199.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 225.9 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 209.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 267.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 113.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 319.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 199.5 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 213.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 320.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 213.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 213.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 213.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 159.6 |
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 |
---|---|---|---|
SrTcN3 (mp-989627) | 0.6488 | 0.000 | 3 |
LaTcN3 (mp-989619) | 0.6594 | 0.000 | 3 |
Sr5(Ga3O7)2 (mp-1020709) | 0.6261 | 0.012 | 3 |
Ca8Si5O18 (mp-1019570) | 0.6528 | 0.001 | 3 |
Ca3Si2O7 (mp-585516) | 0.5922 | 0.002 | 3 |
Na3In2(PO4)3 (mp-17349) | 0.5137 | 0.000 | 4 |
K3V3(BiO6)2 (mp-622115) | 0.4950 | 0.000 | 4 |
K3Bi2(AsO4)3 (mp-561369) | 0.4720 | 0.000 | 4 |
In2Ag3(PO4)3 (mp-559520) | 0.4647 | 0.005 | 4 |
Na2VS2O9 (mp-566053) | 0.5121 | 0.002 | 4 |
SrMgCu(PO4)2 (mvc-2684) | 0.4381 | 0.040 | 5 |
SrCaCo(PO4)2 (mvc-3004) | 0.4515 | 0.027 | 5 |
SrCaNi(PO4)2 (mvc-3009) | 0.4439 | 0.033 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.4552 | 0.009 | 5 |
SrCaCr(PO4)2 (mvc-3018) | 0.1458 | 0.185 | 5 |
BaLiCaVP2O9 (mp-763851) | 0.6724 | 0.089 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6510 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ca_sv Cu_pv P O |
Final Energy/Atom-6.8746 eV |
Corrected Energy-189.9750 eV
-189.9750 eV = -178.7383 eV (uncorrected energy) - 11.2366 eV (MP Anion 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)