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-2.631 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li2B4O7 |
Band Gap2.142 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 |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 1 1> | 316.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 251.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 269.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 230.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 206.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 171.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 153.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 171.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 307.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 229.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 251.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 133.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 278.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 267.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 251.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 230.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 115.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 251.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 57.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 230.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 192.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 316.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 115.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 267.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 302.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 192.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 269.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 192.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 229.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 269.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 286.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 153.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 50.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 230.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 267.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 206.9 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 133.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 278.7 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 66.9 |
BN (mp-984) | <1 1 1> | <1 1 1> | 278.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 316.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 251.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 316.7 |
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 |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.7446 | 0.099 | 3 |
Na2Ti2O5 (mp-779729) | 0.6906 | 0.037 | 3 |
Na2Ti2O5 (mp-762058) | 0.7326 | 0.033 | 3 |
Na2B4O7 (mp-17941) | 0.6569 | 0.000 | 3 |
LiB3O5 (mp-1020025) | 0.6577 | 0.046 | 3 |
Li3FeB4O9 (mp-761291) | 0.2635 | 0.028 | 4 |
Na3GaB4O9 (mp-766463) | 0.3296 | 0.000 | 4 |
Li3VB4O9 (mp-770148) | 0.2660 | 0.052 | 4 |
Li3Mn(BO2)5 (mp-771291) | 0.4587 | 0.045 | 4 |
Li3MnB4O9 (mp-771178) | 0.1442 | 0.069 | 4 |
Li2MnAsCO7 (mp-771488) | 0.5196 | 0.025 | 5 |
Li2MnCSO7 (mp-780526) | 0.5462 | 0.068 | 5 |
Li2CuAsCO7 (mp-770477) | 0.5216 | 0.044 | 5 |
Li5Mn2P2(CO7)2 (mp-770047) | 0.5422 | 0.040 | 5 |
Li2MnPCO7 (mp-25563) | 0.4999 | 0.011 | 5 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.6920 | 0.060 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.7050 | 0.050 | 6 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.6879 | 0.066 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.7011 | 0.047 | 6 |
NaLiMnPCO7 (mp-763833) | 0.6087 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv B O |
Final Energy/Atom-7.2287 eV |
Corrected Energy-262.4425 eV
-262.4425 eV = -245.7753 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 4.0260 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)