Final Magnetic Moment4.000 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-1.997 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2PO5 + MnP2O7 + CuPO4 |
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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 203.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 232.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 195.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 334.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 285.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 58.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 260.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 238.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 278.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 238.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 319.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 278.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 190.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 290.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 203.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 260.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 190.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 149.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 319.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 326.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 278.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 224.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 190.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 326.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 319.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 278.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 285.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 319.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 278.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 190.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 285.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 203.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 334.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 145.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 333.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 203.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 203.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 290.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 260.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 231.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 145.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 334.4 |
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 |
---|---|---|---|
MnAsO4 (mp-543097) | 0.2527 | 0.031 | 3 |
MnPO4 (mp-771363) | 0.4435 | 0.025 | 3 |
MnPO4 (mp-540007) | 0.3543 | 0.003 | 3 |
MnAsO4 (mp-566706) | 0.4726 | 0.004 | 3 |
MnPO4 (mp-566973) | 0.3556 | 0.003 | 3 |
MnCo(PO4)2 (mp-775270) | 0.2931 | 0.030 | 4 |
Co3Cu(PO4)4 (mp-775177) | 0.2637 | 0.071 | 4 |
MnCu(PO4)2 (mp-775025) | 0.2370 | 0.007 | 4 |
Mn3Cu(PO4)4 (mp-772001) | 0.0870 | 0.017 | 4 |
Mn11Fe(PO4)12 (mp-850500) | 0.3420 | 0.006 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.4397 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.4644 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.4675 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.4393 | 0.044 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.4936 | 0.034 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7062 | 0.230 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Cu_pv P O |
Final Energy/Atom-6.5535 eV |
Corrected Energy-170.2007 eV
-170.2007 eV = -157.2832 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 1.6809 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)