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-2.505 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + MnPO4 + Mn2P2O7 |
Band Gap0.080 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 206.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 171.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 244.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 236.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 200.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 244.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 342.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 154.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 267.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 244.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 324.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 285.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 195.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 171.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 244.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 285.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 59.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 206.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 195.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 248.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 295.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 285.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 231.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 206.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 244.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 324.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 285.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 285.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 195.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 236.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 285.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 195.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 293.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 342.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 206.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 354.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 342.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 206.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 324.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 236.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 179.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 147.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 298.4 |
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 |
---|---|---|---|
MnCrO4 (mp-780641) | 0.3626 | 0.104 | 3 |
FePO4 (mp-25001) | 0.3811 | 0.024 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.3656 | 0.162 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.3988 | 0.327 | 3 |
Ni2P3O10 (mp-25610) | 0.3675 | 0.052 | 3 |
TiMn3(PO4)4 (mp-772362) | 0.1627 | 0.022 | 4 |
Mn3Fe(PO4)4 (mp-767569) | 0.1644 | 0.009 | 4 |
Mn3Sn(PO4)4 (mp-775053) | 0.1546 | 0.019 | 4 |
Mn3Fe(PO4)4 (mp-773279) | 0.1665 | 0.010 | 4 |
MnFe(PO4)2 (mp-767833) | 0.1634 | 0.016 | 4 |
MoO2 (mvc-6944) | 0.7369 | 0.387 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.1870 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.1905 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.1966 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.1704 | 0.035 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.2192 | 0.033 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7078 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5790 | 0.003 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7318 | 0.030 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7087 | 0.041 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7336 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7186 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv P O |
Final Energy/Atom-7.4813 eV |
Corrected Energy-197.5127 eV
-197.5127 eV = -179.5515 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7246 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)