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-2.458 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 |
Band Gap0.460 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <1 0 1> | 201.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 209.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 196.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 244.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 209.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 244.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 329.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 287.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 196.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 209.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 59.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 268.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 244.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 196.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 209.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 268.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 196.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 249.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 287.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 232.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 244.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 209.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 329.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 287.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 329.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 293.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 299.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 299.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 329.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 287.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 196.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 342.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 293.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 299.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 147.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 149.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 329.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 287.2 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 232.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 269.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 329.7 |
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 |
---|---|---|---|
Zn(PO3)2 (mp-8230) | 0.4304 | 0.013 | 3 |
MnAsO4 (mp-543097) | 0.4080 | 0.033 | 3 |
MnPO4 (mp-771363) | 0.3576 | 0.024 | 3 |
MnPO4 (mp-31942) | 0.3983 | 0.049 | 3 |
MnPO4 (mp-566973) | 0.0553 | 0.003 | 3 |
MnCo(PO4)2 (mp-775270) | 0.4202 | 0.030 | 4 |
MnCu3(PO4)4 (mp-775168) | 0.3543 | 0.038 | 4 |
MnCu(PO4)2 (mp-775025) | 0.4168 | 0.022 | 4 |
Mn3Sb(PO4)4 (mp-772129) | 0.4157 | 0.072 | 4 |
Mn3Cu(PO4)4 (mp-772001) | 0.3393 | 0.016 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.5650 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.5597 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.5601 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5636 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.5991 | 0.023 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P O |
Final Energy/Atom-7.4239 eV |
Corrected Energy-196.1330 eV
-196.1330 eV = -178.1730 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 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)