Final Magnetic Moment0.001 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-0.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5In4 + LiIn3 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 1> | 247.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 238.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 269.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 285.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 82.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 238.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 269.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 164.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 285.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 247.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 142.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 142.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 202.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 333.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 238.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 247.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 238.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 67.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 82.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 333.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 238.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 202.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 238.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 202.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 190.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 164.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 164.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 238.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 202.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 238.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 269.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 238.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 202.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 247.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 238.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 134.6 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 269.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 202.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 247.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 164.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 190.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 238.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-16 | 67 | 67 | 0 | 0 | 0 |
67 | -16 | 67 | 0 | 0 | 0 |
67 | 67 | -16 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-5.2 | 6.8 | 6.8 | 0 | 0 | 0 |
6.8 | -5.2 | 6.8 | 0 | 0 | 0 |
6.8 | 6.8 | -5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 94.1 | 0 | 0 |
0 | 0 | 0 | 0 | 94.1 | 0 |
0 | 0 | 0 | 0 | 0 | 94.1 |
Shear Modulus GV-10 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy-7.43 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaInCu2 (mp-20491) | 0.0000 | 0.033 | 3 |
Li2InAu (mp-30392) | 0.0000 | 0.000 | 3 |
DyInPd2 (mp-30606) | 0.0000 | 0.000 | 3 |
Li2MgPb (mp-30758) | 0.0000 | 0.000 | 3 |
PrMg2Ag (mp-11234) | 0.0000 | 0.130 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
Rb3Pb (mp-974832) | 0.0000 | 0.116 | 2 |
Ca3In (mp-20581) | 0.0000 | 0.087 | 2 |
Ti3Al (mp-999027) | 0.0000 | 0.120 | 2 |
TbH3 (mp-999123) | 0.0000 | 0.065 | 2 |
TbMg3 (mp-7381) | 0.0000 | 0.052 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d |
Final Energy/Atom-2.5690 eV |
Corrected Energy-10.2759 eV
-10.2759 eV = -10.2759 eV (uncorrected energy)
|
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)