Final Magnetic Moment3.000 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-2.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPH2O5 + MnPO4 + O2 |
Band Gap0.826 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 286.7 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 129.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 312.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 204.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 246.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.4 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 208.2 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 198.4 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 129.1 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 215.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 131.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 152.0 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 147.7 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 153.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 176.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 197.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 243.0 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 295.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 215.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 277.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 148.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 340.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 277.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 316.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 316.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 246.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 202.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 143.3 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 49.6 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 301.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 179.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 86.1 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 301.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 246.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 143.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 154.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 138.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 205.8 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 129.1 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 248.0 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 295.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 176.0 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 1> | 347.1 |
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 |
---|---|---|---|
Ni3(PO4)4 (mp-697806) | 0.4897 | 0.240 | 3 |
V5(P3O11)2 (mp-767351) | 0.5027 | 0.020 | 3 |
LiCr3O8 (mp-772513) | 0.4840 | 0.124 | 3 |
Fe3(PO4)4 (mp-31829) | 0.4982 | 0.329 | 3 |
Fe3(PO4)4 (mp-697810) | 0.4876 | 0.329 | 3 |
CrPHO5 (mp-774136) | 0.1229 | 0.027 | 4 |
CoPHO5 (mp-772257) | 0.1970 | 0.069 | 4 |
SnPHO5 (mp-775543) | 0.2207 | 0.000 | 4 |
FePHO5 (mp-767277) | 0.1510 | 0.145 | 4 |
TiPHO5 (mp-754297) | 0.2120 | 0.024 | 4 |
CrO2 (mvc-11581) | 0.7035 | 0.166 | 2 |
Cr19O48 (mp-850874) | 0.5779 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6640 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.4559 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6639 | 0.095 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.2098 | 0.046 | 5 |
Li3V4P2O8F9 (mp-762790) | 0.4488 | 0.087 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.1880 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.1965 | 0.052 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4825 | 0.319 | 5 |
InBP2H5NO9 (mp-752709) | 0.5528 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4766 | 0.257 | 6 |
VBP2H5NO9 (mp-25798) | 0.5839 | 0.000 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5741 | 0.331 | 6 |
AlBP2H5NO9 (mp-24757) | 0.5681 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6673 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P H O |
Final Energy/Atom-6.7687 eV |
Corrected Energy-118.6833 eV
-118.6833 eV = -108.2987 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)