Final Magnetic Moment0.000 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-0.292 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. |
Density5.44 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 75.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 247.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 174.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 218.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 305.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 305.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 247.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 309.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 75.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 262.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 227.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 349.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 309.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 185.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 349.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 174.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 227.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 218.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 349.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 185.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 247.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 218.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 75.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 309.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 227.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 305.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 247.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 302.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 349.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 218.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 174.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 218.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 218.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 349.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 218.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 185.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 247.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 131.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 185.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 247.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 185.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 24 | 24 | 0 | 0 | 0 |
24 | 34 | 24 | 0 | 0 | 0 |
24 | 24 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
67.8 | -27.7 | -27.7 | 0 | 0 | 0 |
-27.7 | 67.8 | -27.7 | 0 | 0 | 0 |
-27.7 | -27.7 | 67.8 | 0 | 0 | 0 |
0 | 0 | 0 | 33.7 | 0 | 0 |
0 | 0 | 0 | 0 | 33.7 | 0 |
0 | 0 | 0 | 0 | 0 | 33.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy4.60 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScInAg2 (mp-30347) | 0.0000 | 0.000 | 3 |
CuNi2Sn (mp-30592) | 0.0000 | 0.044 | 3 |
MnGaCo2 (mp-21171) | 0.0000 | 0.000 | 3 |
Mn2AlCo (mp-13079) | 0.0000 | 0.089 | 3 |
ZrZnCu2 (mp-11366) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.004 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
Mg (mp-110) | 0.0000 | 0.022 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d Ag |
Final Energy/Atom-2.6427 eV |
Corrected Energy-10.5708 eV
Uncorrected energy = -10.5708 eV
Corrected energy = -10.5708 eV
|
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)