Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.264 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF3 + MnPO4 + Mn(PO3)3 |
Band Gap0.810 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 202.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 111.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 101.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 111.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 203.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 130.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 225.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 202.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 225.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 260.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 300.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 135.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 225.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 111.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 130.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 300.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 135.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 75.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 260.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 203.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 111.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 134.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 222.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 270.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 270.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 222.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 111.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 270.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 111.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 222.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 135.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 225.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 150.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 225.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 222.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 270.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 203.1 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 101.1 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 225.3 |
Au (mp-81) | <1 0 0> | <0 1 0> | 300.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 222.9 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 203.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 300.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 203.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 134.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 300.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 225.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 203.1 |
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 |
---|---|---|---|
Mn3(P2O7)2 (mp-694554) | 0.5280 | 0.162 | 3 |
Ni5(P2O7)4 (mp-705436) | 0.4997 | 0.134 | 3 |
Ni(PO3)4 (mvc-14541) | 0.5075 | 0.150 | 3 |
Sn3(P2O7)2 (mvc-560) | 0.5144 | 0.028 | 3 |
Ni(PO3)4 (mp-32343) | 0.5122 | 0.150 | 3 |
LiMnP2O7 (mp-762789) | 0.4459 | 0.211 | 4 |
Li2V(PO3)4 (mp-763555) | 0.4596 | 0.115 | 4 |
LiP3W2O13 (mp-763548) | 0.4795 | 0.178 | 4 |
LiSn3(P3O10)2 (mp-765222) | 0.4759 | 0.080 | 4 |
FeP2HO7 (mp-744577) | 0.4112 | 0.176 | 4 |
As2O5 (mp-555434) | 0.6589 | 0.004 | 2 |
As2O5 (mp-1788) | 0.6402 | 0.000 | 2 |
K2Co3P4(HO4)4 (mp-746692) | 0.6083 | 0.188 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.6143 | 0.035 | 5 |
LiMnPO4F (mp-762774) | 0.5679 | 0.324 | 5 |
Li2VSO4F3 (mp-769602) | 0.6152 | 0.141 | 5 |
K2Mn2P2O7F2 (mp-566013) | 0.5484 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7334 | 0.003 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6254 | 0.030 | 6 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.6848 | 0.230 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7377 | 0.000 | 6 |
NaInBP2HO9 (mp-757312) | 0.6514 | 0.013 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P O F |
Final Energy/Atom-6.7686 eV |
Corrected Energy-388.2454 eV
Uncorrected energy = -351.9694 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -388.2454 eV
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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)