Final Magnetic Moment0.027 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-1.801 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3(PO4)2 + Ag3O4 + Mg(PO3)2 + 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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 0> | 68.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 154.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 206.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 309.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 257.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 79.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 309.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 216.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 205.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 238.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 274.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 257.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 205.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 274.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 274.8 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 274.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 257.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 257.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 238.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 257.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 183.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 309.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 103.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 238.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 205.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 103.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 274.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 257.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 257.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 250.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 91.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 274.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 206.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 257.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 274.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 183.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 274.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 154.5 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 137.1 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 137.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 274.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 274.8 |
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 |
---|---|---|---|
Cr6P7O24 (mp-504359) | 0.6631 | 0.016 | 3 |
Si2Sn2O7 (mp-769046) | 0.6662 | 0.087 | 3 |
Sn2Ge2O7 (mp-768877) | 0.6806 | 0.039 | 3 |
Cr4Si4O13 (mp-768078) | 0.6813 | 0.074 | 3 |
LiBeH3 (mp-24817) | 0.6971 | 0.000 | 3 |
LiFeP2O7 (mp-782726) | 0.6017 | 0.083 | 4 |
Li3Sb3(PO4)4 (mp-27111) | 0.5194 | 0.046 | 4 |
MgSb3P3O13 (mvc-10249) | 0.5563 | 0.164 | 4 |
ZnAg3P3O13 (mvc-10277) | 0.2464 | 0.086 | 4 |
CaSb3P3O13 (mvc-10298) | 0.5929 | 0.096 | 4 |
Na2LiMn(PO3)5 (mp-765014) | 0.6786 | 0.042 | 5 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.6397 | 0.039 | 5 |
Na2FePCO7 (mp-775561) | 0.6779 | 0.018 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.6644 | 0.038 | 5 |
Li3Fe2P2(CO7)2 (mp-770207) | 0.6713 | 0.041 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6562 | 0.031 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.6471 | 0.030 | 6 |
LiVCrP2(HO5)2 (mp-765123) | 0.6549 | 0.001 | 6 |
LiVFeP2(HO5)2 (mp-765075) | 0.6540 | 0.010 | 6 |
LiVFeP2(HO5)2 (mp-765071) | 0.6587 | 0.009 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6292 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ag P O |
Final Energy/Atom-5.8690 eV |
Corrected Energy-253.0197 eV
-253.0197 eV = -234.7602 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)