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-1.945 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3(PO4)2 + Ca4P6O19 + Ag3O4 + O2 |
Band Gap0.000 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 0 1> | 316.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 254.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 210.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 316.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 210.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 281.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 263.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 281.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 281.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 187.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 169.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 281.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 281.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 263.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 263.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 263.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 243.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 263.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 187.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 254.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 280.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 254.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 263.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 263.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 263.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 281.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 299.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 140.3 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 254.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 210.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 263.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 210.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 316.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 263.3 |
Ni (mp-23) | <1 0 0> | <1 1 -1> | 234.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 210.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 263.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 210.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 263.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 316.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 210.7 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 158.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 210.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 281.9 |
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 |
---|---|---|---|
Hg3SeO6 (mp-676169) | 0.6885 | 0.569 | 3 |
Hg2SeO5 (mp-30123) | 0.6169 | 0.000 | 3 |
CuSO4 (mp-20525) | 0.6931 | 0.000 | 3 |
ReHg2O5 (mp-667291) | 0.7015 | 0.000 | 3 |
CuSeO4 (mp-554040) | 0.7340 | 0.000 | 3 |
Li3Bi3(PO4)4 (mp-759650) | 0.5473 | 0.097 | 4 |
LiCu4(PO4)3 (mp-762116) | 0.6008 | 0.072 | 4 |
CuH2SO5 (mp-24522) | 0.5830 | 0.000 | 4 |
V2Cu5(HO3)4 (mp-565519) | 0.6020 | 0.049 | 4 |
V2Cu5(HO3)4 (mp-600423) | 0.6025 | 0.049 | 4 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.5426 | 0.039 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.5536 | 0.038 | 5 |
KAl2P2H5O11 (mp-541870) | 0.5944 | 0.006 | 5 |
SrZnCr(PO4)2 (mvc-3005) | 0.5801 | 0.034 | 5 |
SrVZnP2O9 (mp-555402) | 0.5986 | 0.007 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.7285 | 0.031 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.7191 | 0.033 | 6 |
Mo8P9H56N12ClO56 (mp-604773) | 0.6892 | 0.041 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7329 | 0.083 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.7164 | 0.030 | 6 |
NaCa2Al2P2H5O11F4 (mp-707176) | 0.7010 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag P O |
Final Energy/Atom-6.0336 eV |
Corrected Energy-259.6018 eV
-259.6018 eV = -241.3422 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)