Final Magnetic Moment0.017 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.756 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/m [12] |
Hall-C 2y |
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 1> | <0 1 0> | 175.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 225.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 275.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 225.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 275.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 150.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 225.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 137.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 275.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 275.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 213.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 261.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 157.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 175.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 321.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 275.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 159.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 137.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 175.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 325.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 176.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 159.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 319.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 159.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 225.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 137.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 275.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 159.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 200.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 250.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 125.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 175.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 235.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 175.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 213.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 150.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 157.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 158.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 300.1 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 225.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 325.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 266.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 225.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.8 |
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 |
---|---|---|---|
Li2PdO3 (mp-760483) | 0.0698 | 0.000 | 3 |
Li2SnO3 (mp-3540) | 0.1106 | 0.000 | 3 |
Li2MoO3 (mp-35975) | 0.0570 | 0.088 | 3 |
Li2PtO3 (mp-531826) | 0.1036 | 0.000 | 3 |
Li2IrO3 (mp-532085) | 0.0811 | 0.000 | 3 |
Li3Co2CuO6 (mp-767299) | 0.1408 | 0.071 | 4 |
Li4Cr3NiO8 (mp-770039) | 0.1399 | 0.192 | 4 |
Li3Fe(NiO3)2 (mp-773709) | 0.1240 | 0.013 | 4 |
Li4Ti3VO8 (mp-764015) | 0.1397 | 0.043 | 4 |
Li4NbV3O8 (mp-769928) | 0.1191 | 0.194 | 4 |
Bi2Te3 (mp-568390) | 0.2627 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2664 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2511 | 0.530 | 2 |
SrN (mp-1078609) | 0.2690 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2056 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6551 | 0.139 | 5 |
Hg (mp-982872) | 0.3169 | 0.020 | 1 |
Se (mp-7755) | 0.3700 | 0.181 | 1 |
Te (mp-10654) | 0.3338 | 0.047 | 1 |
Te (mp-105) | 0.3021 | 0.047 | 1 |
P (mp-53) | 0.3961 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Rh_pv O |
Final Energy/Atom-5.7385 eV |
Corrected Energy-72.9836 eV
Uncorrected energy = -68.8616 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -72.9836 eV
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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)