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-2.542 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 |
Band Gap2.165 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/c [14] |
Hall-P 2ybc |
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> | 186.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 62.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 311.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 311.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 219.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 62.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 311.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 219.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 249.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 164.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 311.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 109.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 274.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 109.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 164.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 249.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 249.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 219.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 249.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 311.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 329.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 256.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 329.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 249.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 164.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 62.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 311.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 249.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 186.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 274.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 249.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 274.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 311.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 274.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 274.4 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 219.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 329.2 |
C (mp-66) | <1 0 0> | <1 0 1> | 128.1 |
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 |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.5157 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.1655 | 0.064 | 3 |
CrPO4 (mp-540393) | 0.4304 | 0.123 | 3 |
Ni2P2O9 (mvc-9066) | 0.5111 | 0.367 | 3 |
Fe2P2O9 (mvc-10164) | 0.5163 | 0.335 | 3 |
ZnCo2P2O9 (mvc-10146) | 0.4728 | 0.111 | 4 |
NiSbP2O9 (mvc-8469) | 0.4813 | 0.082 | 4 |
NiBiP2O9 (mvc-8673) | 0.4310 | 0.216 | 4 |
CrNiP2O9 (mvc-8928) | 0.4816 | 0.248 | 4 |
NaNi2P2O9 (mp-1094125) | 0.4753 | 0.114 | 4 |
VO2 (mvc-5310) | 0.6899 | 0.254 | 2 |
MgMnNiP2O9 (mvc-8274) | 0.4302 | 0.242 | 5 |
MgNiSnP2O9 (mvc-8342) | 0.3260 | 0.117 | 5 |
ZnNiSnP2O9 (mvc-8415) | 0.4261 | 0.112 | 5 |
ZnNiP2WO9 (mvc-9076) | 0.4065 | 0.404 | 5 |
MnZnNiP2O9 (mvc-8316) | 0.4236 | 0.064 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6832 | 0.080 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.7007 | 0.081 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6765 | 0.000 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6774 | 0.081 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6012 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7331 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P O |
Final Energy/Atom-7.5477 eV |
Corrected Energy-400.8665 eV
-400.8665 eV = -362.2892 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 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)