Final Magnetic Moment14.000 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-1.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnAsH2O5 + Mn2AsHO5 + Mn(AsO3)2 + MnAgO2 + Ag |
Band Gap1.220 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 MauguinC2/c [15] |
Hall-C 2yc |
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) | <1 0 0> | <1 0 0> | 270.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 270.9 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 171.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 270.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 270.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 270.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 90.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 150.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 270.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 162.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 243.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 270.9 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 150.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 270.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 270.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 270.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 243.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 150.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 270.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 162.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 180.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 162.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 162.1 |
Cu (mp-30) | <1 0 0> | <1 1 -1> | 171.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 270.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 150.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 181.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 180.6 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.5611 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.6104 | 0.064 | 3 |
Fe4As2O11 (mp-31803) | 0.5272 | 0.136 | 3 |
Cr4(PO4)3 (mp-31658) | 0.6177 | 0.100 | 3 |
Fe2P3O10 (mp-540498) | 0.6736 | 0.277 | 3 |
Li2Cr2P2O9 (mp-761438) | 0.5361 | 0.211 | 4 |
Li2V2P2O9 (mp-763654) | 0.5196 | 0.212 | 4 |
Li3Bi3(PO4)4 (mp-759650) | 0.5914 | 0.096 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.5417 | 0.022 | 4 |
Li3V2(PO4)3 (mp-778305) | 0.5448 | 0.134 | 4 |
LiFe3P3(HO6)2 (mp-780853) | 0.2802 | 0.357 | 5 |
LiV3P3(HO6)2 (mp-778630) | 0.3248 | 0.021 | 5 |
LiMn3P3(HO6)2 (mp-780879) | 0.3684 | 0.009 | 5 |
NaCo3As3(HO6)2 (mp-541479) | 0.2469 | 0.052 | 5 |
NaMn3P3(HO6)2 (mp-25705) | 0.3069 | 0.000 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6060 | 0.080 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.6931 | 0.081 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6116 | 0.081 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6766 | 0.000 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6765 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Ag As H O |
Final Energy/Atom-6.2939 eV |
Corrected Energy-291.2834 eV
-291.2834 eV = -264.3433 eV (uncorrected energy) - 16.8550 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)