Final Magnetic Moment0.080 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.060 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.325 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn7P6(HO6)4 + LiP(HO2)2 + LiMnPO4 |
Band Gap3.625 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 -1> | 126.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 96.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 114.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 293.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 220.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 290.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 126.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 96.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 220.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 114.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 228.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 228.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 114.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 228.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 304.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 293.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.8 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 193.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 96.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 218.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 252.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 293.8 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 252.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 228.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 304.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 290.1 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 193.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 228.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 290.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 290.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 290.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 293.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 228.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 293.8 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 290.1 |
C (mp-66) | <1 1 0> | <1 0 -1> | 290.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 220.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 126.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 228.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 96.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 193.4 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 218.7 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 96.7 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 290.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 146.9 |
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-767021) | 0.5298 | 0.064 | 3 |
Fe3P3O11 (mp-540050) | 0.5230 | 0.356 | 3 |
Ni4P4O15 (mp-585202) | 0.5422 | 0.059 | 3 |
Ni3P3O11 (mp-585435) | 0.5170 | 0.129 | 3 |
Fe3P3O11 (mp-705032) | 0.4655 | 0.356 | 3 |
Li2V4P4O15 (mp-765082) | 0.4410 | 0.061 | 4 |
LiCr3P4O15 (mp-775294) | 0.5478 | 0.049 | 4 |
Li2CoP2O7 (mp-761706) | 0.4232 | 0.281 | 4 |
Li2V(PO3)4 (mp-763555) | 0.5426 | 0.115 | 4 |
K2Ni4P4O15 (mp-583356) | 0.5409 | 0.141 | 4 |
MoO2 (mvc-6377) | 0.6695 | 0.299 | 2 |
CrO2 (mvc-5295) | 0.6912 | 0.200 | 2 |
TiO2 (mvc-4715) | 0.7301 | 0.179 | 2 |
VO2 (mvc-5310) | 0.6330 | 0.254 | 2 |
Li2V3P4(HO4)4 (mp-850076) | 0.2149 | 0.033 | 5 |
Na6TeP6(H2O5)6 (mp-707787) | 0.4780 | 0.167 | 5 |
K2Co3P4(HO4)4 (mp-746692) | 0.4290 | 0.188 | 5 |
Li2Fe3P4(HO4)4 (mp-850031) | 0.2254 | 0.180 | 5 |
Li2Cr3P4(HO4)4 (mp-774386) | 0.3239 | 0.030 | 5 |
InBP2H5NO9 (mp-752709) | 0.6297 | 0.000 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6987 | 0.014 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7032 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6358 | 0.000 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6610 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6370 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7076 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.5017 eV |
Corrected Energy-409.6566 eV
-409.6566 eV = -377.0983 eV (uncorrected energy) - 22.4733 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)