Final Magnetic Moment5.002 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-2.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2P2O7 + Li4P2O7 |
Band Gap0.000 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 223.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 223.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 330.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 248.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 111.9 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 223.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 215.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 206.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 248.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 248.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.8 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 223.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 223.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 330.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 111.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 182.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 289.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 223.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 248.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 182.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 206.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 289.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 330.6 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 223.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 215.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 206.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 206.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 223.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 206.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 289.3 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 223.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 206.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 71.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 -1> | 238.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 182.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 206.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 206.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 165.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 330.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 223.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 330.6 |
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 |
---|---|---|---|
Zn2As2O7 (mp-779594) | 0.4439 | 0.000 | 3 |
Mg3(AsO4)2 (mp-770734) | 0.7426 | 0.065 | 3 |
Zn2P2O7 (mp-559319) | 0.4472 | 0.000 | 3 |
Li2S2O7 (mp-1020013) | 0.5922 | 0.000 | 3 |
Li2VP2O7 (mp-761313) | 0.2038 | 0.119 | 4 |
Li2CoP2O7 (mp-31580) | 0.2355 | 0.090 | 4 |
Li2NiP2O7 (mp-540234) | 0.2481 | 0.070 | 4 |
Li2CrP2O7 (mp-31735) | 0.3126 | 0.026 | 4 |
Li2CoP2O7 (mp-585178) | 0.2399 | 0.090 | 4 |
BaZn2As3HO11 (mp-758313) | 0.7051 | 0.007 | 5 |
NaLiZnP2O7 (mp-676483) | 0.6381 | 0.002 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.9753 eV |
Corrected Energy-361.1997 eV
-361.1997 eV = -334.8122 eV (uncorrected energy) - 19.6641 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)