Final Magnetic Moment0.259 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-1.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuS + Li2S |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 338.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 251.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 215.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 148.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 246.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 275.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 215.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 213.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 194.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 277.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 154.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 148.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 232.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 211.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 169.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 194.4 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 277.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 289.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 116.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 312.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 279.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 293.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 223.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 275.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 225.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 148.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 105.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 277.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 194.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 194.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 339.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 168.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 140.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 194.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 359.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 84.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 246.8 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 249.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 105.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 190.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 190.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 140.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 27 | 31 | 0 | 2 | 0 |
27 | 121 | 34 | 0 | 6 | 0 |
31 | 34 | 53 | 0 | 20 | 0 |
0 | 0 | 0 | 13 | 0 | 7 |
2 | 6 | 20 | 0 | 24 | 0 |
0 | 0 | 0 | 7 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.8 | -0.9 | -18.3 | 0 | 13.4 | 0 |
-0.9 | 10.4 | -7.6 | 0 | 4 | 0 |
-18.3 | -7.6 | 48.4 | 0 | -36.9 | 0 |
0 | 0 | 0 | 110 | 0 | -63.1 |
13.4 | 4 | -36.9 | 0 | 70.3 | 0 |
0 | 0 | 0 | -63.1 | 0 | 117.8 |
Shear Modulus GV20 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy4.11 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(BiO2)2 (mp-769019) | 0.5771 | 0.088 | 3 |
Cr2CoSe4 (mp-676073) | 0.6339 | 0.242 | 3 |
Li2FeS2 (mp-755796) | 0.5643 | 0.259 | 3 |
Li2CrO2 (mp-770391) | 0.4586 | 0.075 | 3 |
Li2BiO2 (mp-755691) | 0.5557 | 0.091 | 3 |
Li4Mn(OF)2 (mp-767317) | 0.7424 | 0.092 | 4 |
Li3Mn5OF11 (mp-767196) | 0.7115 | 0.062 | 4 |
Li5MnO3F (mp-763818) | 0.6961 | 0.073 | 4 |
Li8Ni(O2F)2 (mp-765862) | 0.5177 | 0.102 | 4 |
Y2O3 (mp-775906) | 0.7091 | 0.063 | 2 |
Nd2O3 (mp-7954) | 0.6274 | 0.215 | 2 |
Fe2O3 (mp-715276) | 0.7132 | 0.134 | 2 |
La2O3 (mp-553347) | 0.6329 | 0.240 | 2 |
Al2O3 (mp-1938) | 0.7086 | 0.093 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv S |
Final Energy/Atom-4.0299 eV |
Corrected Energy-21.4766 eV
-21.4766 eV = -20.1496 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)