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-2.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O3 + Ca2P2O7 + SbPO4 |
Band Gap2.261 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 177.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 266.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 231.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 177.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 266.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 266.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 231.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 173.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 228.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 86.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 231.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 177.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 209.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 154.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 260.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 86.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 171.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 286.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 266.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 209.1 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 266.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 286.1 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 248.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 104.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 231.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 260.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 209.1 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 231.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 228.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 235.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 228.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 308.7 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 260.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 209.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 228.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 -1> | 260.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 228.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 266.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 231.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 286.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 231.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 286.1 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 248.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 228.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 104.5 |
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 |
---|---|---|---|
Mn6P7O24 (mp-504168) | 0.7498 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.7169 | 0.021 | 3 |
Ni6P7O24 (mp-504372) | 0.6788 | 0.009 | 3 |
Mn7(PO4)6 (mp-770696) | 0.7316 | 0.010 | 3 |
CaBi3P3O13 (mvc-10324) | 0.4087 | 0.083 | 4 |
MgMo3P3O13 (mvc-10538) | 0.3824 | 0.104 | 4 |
MgP3W3O13 (mvc-10552) | 0.3720 | 0.280 | 4 |
CaMo3P3O13 (mvc-10583) | 0.3610 | 0.121 | 4 |
CaP3W3O13 (mvc-10601) | 0.3527 | 0.178 | 4 |
Li8VCo3(PO4)6 (mp-765421) | 0.7373 | 0.157 | 5 |
CaFe3Si2HO9 (mp-721924) | 0.7463 | 0.000 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.6995 | 0.105 | 5 |
Na27Ca3Al5(P2O7)12 (mp-677638) | 0.7273 | 0.000 | 5 |
CaNiSbP2O9 (mvc-8629) | 0.7402 | 0.075 | 5 |
Li3Al3P3H2O14F (mp-695635) | 0.7308 | 0.003 | 6 |
LiVFeP2(HO5)2 (mp-765071) | 0.7469 | 0.022 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sb P O |
Final Energy/Atom-6.7207 eV |
Corrected Energy-287.0872 eV
-287.0872 eV = -268.8277 eV (uncorrected energy) - 18.2595 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)