Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.151 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.253 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + Mn2PO5 + MnO2 + Zn3(PO4)2 |
Band Gap0.146 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%)
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> | <0 0 1> | 238.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 238.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.4 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 72.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 334.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 201.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 156.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 216.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 234.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 288.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 234.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 334.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 234.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 288.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 334.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 312.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 212.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.2 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 216.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 312.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 234.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 334.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 253.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 288.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 234.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 234.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 216.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 317.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 95.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 95.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 317.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 312.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 238.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 95.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 190.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 253.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 234.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 156.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 100.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 212.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 191.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 95.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 183.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 238.9 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.5471 | 1.255 | 3 |
Ni6P7O24 (mp-504372) | 0.5475 | 0.009 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.6244 | 0.000 | 3 |
Ni5(PO4)4 (mp-32329) | 0.6145 | 0.046 | 3 |
Fe5(PO4)4 (mp-540432) | 0.6532 | 0.139 | 3 |
MgFe3P3O13 (mvc-10531) | 0.3304 | 0.054 | 4 |
ZnCr3P3O13 (mvc-10541) | 0.3440 | 0.077 | 4 |
ZnFe3P3O13 (mvc-10557) | 0.3699 | 0.051 | 4 |
MgMn3P3O13 (mvc-10539) | 0.1133 | 0.217 | 4 |
MgNi3P3O13 (mvc-10551) | 0.3296 | 0.140 | 4 |
LiVP2HO8 (mp-780110) | 0.6073 | 0.100 | 5 |
LiVP2HO8 (mp-780485) | 0.6077 | 0.120 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.5744 | 0.209 | 5 |
LiVP2HO8 (mp-781014) | 0.6193 | 0.079 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.6082 | 0.151 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7294 | 0.738 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.7464 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.7484 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Zn P O |
Final Energy/Atom-6.9078 eV |
Corrected Energy-304.6547 eV
-304.6547 eV = -276.3101 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 10.0851 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)