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-2.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2PO5 + Zn3(PO4)2 + MnO2 |
Band Gap2.345 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 289.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 187.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 322.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 224.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 224.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 217.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 249.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 224.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 281.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 138.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 249.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 312.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 289.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 187.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 224.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 230.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 322.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 322.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 295.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 289.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 168.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 95.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 217.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 124.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 312.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 187.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 62.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 231.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 322.2 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 224.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 230.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 187.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 230.2 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 232.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 337.2 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 232.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 224.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 289.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 217.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 230.2 |
BN (mp-984) | <0 0 1> | <0 1 1> | 147.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 224.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 217.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 276.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 289.5 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.5423 | 0.102 | 3 |
CoSeO4 (mp-504678) | 0.5851 | 0.000 | 3 |
CrCuO4 (mp-504927) | 0.5829 | 0.033 | 3 |
MnVO4 (mp-771856) | 0.4993 | 0.078 | 3 |
MgSeO4 (mp-560670) | 0.5882 | 0.000 | 3 |
MgCrPO5 (mvc-3244) | 0.3899 | 0.239 | 4 |
TiZnPO5 (mvc-3128) | 0.3800 | 0.152 | 4 |
ZnCoPO5 (mvc-3227) | 0.3619 | 0.146 | 4 |
MgCoPO5 (mvc-3243) | 0.3976 | 0.117 | 4 |
MgTiPO5 (mvc-3099) | 0.3922 | 0.215 | 4 |
VO2 (mp-777469) | 0.7301 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7256 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7160 | 0.387 | 2 |
Na2MnBSO7 (mp-771504) | 0.5275 | 0.155 | 5 |
Li3SiSnBO7 (mp-770756) | 0.5374 | 0.059 | 5 |
Li3VBPO7 (mp-770014) | 0.5217 | 0.088 | 5 |
Na2SiBiBO7 (mp-772999) | 0.5551 | 0.085 | 5 |
Li3MnBPO7 (mp-771732) | 0.5114 | 0.080 | 5 |
NaLiMnPCO7 (mp-763833) | 0.6224 | 0.062 | 6 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.6876 | 0.002 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.6737 | 0.005 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.6889 | 0.073 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.7024 | 0.000 | 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-6.7213 eV |
Corrected Energy-117.9261 eV
-117.9261 eV = -107.5415 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 3.3617 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)