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-0.918 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. |
Density5.24 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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) | <1 0 0> | <1 0 0> | 142.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 197.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 370.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 197.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 345.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 246.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 120.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 322.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 147.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 345.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 322.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 199.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 281.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.3 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 246.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 120.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 256.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 120.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 256.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 197.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 256.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 197.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 197.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 227.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 197.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 313.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 161.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 345.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 199.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 49.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 201.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 227.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 313.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 197.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 142.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 241.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
56 | 12 | 12 | 0 | -0 | -0 |
12 | 56 | 12 | 0 | 0 | -0 |
12 | 12 | 56 | 0 | -0 | -0 |
0 | 0 | 0 | 13 | -0 | 0 |
-0 | 0 | -0 | -0 | 13 | 0 |
-0 | -0 | -0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.2 | -3.4 | -3.4 | 0 | 0 | 0.1 |
-3.4 | 19.2 | -3.4 | 0 | 0 | 0.1 |
-3.4 | -3.4 | 19.2 | 0 | 0 | 0 |
0 | 0 | 0 | 75.2 | 0.1 | 0 |
0 | 0 | 0 | 0.1 | 75.2 | 0 |
0.1 | 0.1 | 0 | 0 | 0 | 75.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbPdBr3 (mp-998174) | 0.0294 | 0.007 | 3 |
TlZnF3 (mp-998745) | 0.0346 | 0.000 | 3 |
CsInF3 (mp-998322) | 0.0298 | 0.106 | 3 |
RbPdCl3 (mp-998173) | 0.0309 | 0.043 | 3 |
CsPdBr3 (mp-998306) | 0.0076 | 0.000 | 3 |
La7YAl8O24 (mp-997586) | 0.0638 | 0.025 | 4 |
La7SmMn8O24 (mp-1099923) | 0.0640 | 0.219 | 4 |
Ca7MgMn8O24 (mp-1076485) | 0.0642 | 0.172 | 4 |
Sr7CaTi8O24 (mp-1075922) | 0.0641 | 0.009 | 4 |
La5Sm3Cr8O24 (mp-1076603) | 0.0629 | 0.132 | 4 |
Mn4N (mp-637576) | 0.0748 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1219 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1251 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1256 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1256 | 0.067 | 2 |
Ca7MgCo7CuO24 (mp-1076132) | 0.0489 | 0.179 | 5 |
Sr7CaTi7MnO24 (mp-1076570) | 0.0502 | 0.013 | 5 |
La7SmMn6(FeO12)2 (mp-1076669) | 0.0504 | 0.226 | 5 |
La7SmMn7FeO24 (mp-1076792) | 0.0513 | 0.235 | 5 |
Sr7CaTi3Mn5O24 (mp-1076827) | 0.0425 | 0.034 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7089 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pd Br |
Final Energy/Atom-3.1151 eV |
Corrected Energy-15.5754 eV
-15.5754 eV = -15.5754 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)