Final Magnetic Moment1.000 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-2.207 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnP2H2O7 + LiPO3 |
Band Gap3.799 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 299.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 177.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 224.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 263.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 108.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 224.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 224.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 224.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 110.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 299.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 108.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 250.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 299.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 266.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 108.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 201.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 299.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 224.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 224.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 299.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 250.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 201.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 149.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 250.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 -1> | 266.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 224.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 192.8 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 250.9 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 299.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 299.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 108.3 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 250.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 299.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 -1> | 266.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 224.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 108.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 299.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 108.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 224.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 299.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 177.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 299.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 108.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 177.7 |
Si (mp-149) | <1 1 0> | <0 1 0> | 299.1 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 224.3 |
C (mp-48) | <1 0 0> | <1 1 1> | 192.8 |
C (mp-48) | <1 1 0> | <0 1 0> | 299.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 299.1 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 224.3 |
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 |
---|---|---|---|
NiP2O7 (mp-689834) | 0.5318 | 0.108 | 3 |
TaAsO5 (mvc-5357) | 0.5176 | 0.165 | 3 |
Si2WO7 (mvc-4514) | 0.5262 | 0.363 | 3 |
MnP2O7 (mp-697805) | 0.5139 | 0.165 | 3 |
MnP2O7 (mp-585266) | 0.5633 | 0.165 | 3 |
CdH2(SO4)2 (mp-756998) | 0.4638 | 0.006 | 4 |
NaPH4O5 (mp-720825) | 0.4261 | 0.032 | 4 |
Co2P2H4O9 (mp-541410) | 0.4682 | 0.007 | 4 |
Fe2P2H4O9 (mp-541954) | 0.4731 | 0.000 | 4 |
Fe2P2H4O9 (mp-634459) | 0.4588 | 0.000 | 4 |
Na6TeP6(H2O5)6 (mp-707787) | 0.4287 | 0.167 | 5 |
K2Co3P4(HO4)4 (mp-746692) | 0.4693 | 0.188 | 5 |
MgB2P2H8O13 (mp-542843) | 0.4895 | 0.012 | 5 |
LiVSO4F3 (mp-769603) | 0.4922 | 0.088 | 5 |
LiFeP3(HO5)2 (mp-781053) | 0.1988 | 0.195 | 5 |
InBP2H5NO9 (mp-752709) | 0.5665 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5925 | 0.100 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6098 | 0.030 | 6 |
VBP2H5NO9 (mp-25798) | 0.6079 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6134 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6811 | 0.000 | 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-6.5930 eV |
Corrected Energy-483.1421 eV
-483.1421 eV = -448.3271 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 6.7234 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)