Final Magnetic Moment9.000 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-2.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.538 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 156.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 223.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 125.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 156.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 223.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 218.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 250.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 218.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 125.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 250.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 93.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 344.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 218.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 218.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 223.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 218.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 281.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 281.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 159.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 319.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 93.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 110.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 344.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 93.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 93.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 110.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 344.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 223.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 250.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 281.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 250.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 93.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 312.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 272.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 156.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 344.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 127.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 62.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 344.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 287.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 93.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 250.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 62.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 159.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 281.4 |
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 |
---|---|---|---|
Na4MgO3 (mp-754369) | 0.5766 | 0.070 | 3 |
Fe2BO4 (mp-505613) | 0.5072 | 0.021 | 3 |
Na3CoO3 (mp-774087) | 0.5304 | 0.112 | 3 |
Na4ReN3 (mp-10419) | 0.5190 | 0.000 | 3 |
Fe2BO4 (mp-565898) | 0.5301 | 0.021 | 3 |
Li2Fe2C2O7 (mp-762003) | 0.3967 | 0.100 | 4 |
Mg3Mn5(BO4)4 (mp-770722) | 0.2686 | 0.000 | 4 |
LiVBO3 (mp-778756) | 0.4042 | 0.097 | 4 |
LiNiCO4 (mp-763366) | 0.1499 | 0.067 | 4 |
LiMnCO4 (mp-763151) | 0.3211 | 0.016 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.4573 | 0.103 | 5 |
TlCuHCO4 (mp-733590) | 0.7385 | 0.031 | 5 |
Li3Mn2C3O9F (mp-767835) | 0.7380 | 0.049 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv B O |
Final Energy/Atom-7.8891 eV |
Corrected Energy-245.5778 eV
-245.5778 eV = -220.8944 eV (uncorrected energy) - 13.4468 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)