Final Magnetic Moment3.001 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-2.143 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAsO3 + MnO2 + Li3B7O12 + Li3AsO4 |
Band Gap0.770 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/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 63.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 280.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 241.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 336.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 231.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 241.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 231.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 190.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 297.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 231.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 144.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 165.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 330.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 297.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 336.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 317.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 233.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 330.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 297.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 253.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 99.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 99.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 271.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 280.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 190.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 126.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 168.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 165.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 233.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 264.4 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 253.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 224.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 330.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 271.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 231.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 66.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 231.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 271.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 333.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 280.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 231.4 |
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 |
---|---|---|---|
Sn2Ge2O7 (mp-768877) | 0.7258 | 0.039 | 3 |
Li4Cr2Si4O13 (mp-762874) | 0.6150 | 0.040 | 4 |
Li4Fe2Si4O13 (mp-762844) | 0.6522 | 0.044 | 4 |
Li3Ni2(PO4)3 (mp-504139) | 0.6589 | 0.082 | 4 |
Li2V(SiO3)3 (mp-761465) | 0.6372 | 0.092 | 4 |
Li4Ti2Si4O13 (mp-765243) | 0.6026 | 0.076 | 4 |
Li2SiBSbO7 (mp-772132) | 0.2957 | 0.089 | 5 |
Na2MnBAsO7 (mp-771501) | 0.3920 | 0.056 | 5 |
Na2SnBAsO7 (mp-772625) | 0.3909 | 0.078 | 5 |
Li2FeBPO7 (mp-778767) | 0.3758 | 0.370 | 5 |
Li2MnBPO7 (mp-772263) | 0.2997 | 0.072 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B As O |
Final Energy/Atom-6.5064 eV |
Corrected Energy-169.3471 eV
-169.3471 eV = -156.1533 eV (uncorrected energy) - 9.8321 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)