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-2.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbCaCl3 |
Band Gap5.010 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
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> | 291.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 124.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 208.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 249.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 291.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 83.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 124.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 249.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 83.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 208.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 291.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 58.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 208.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 58.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 333.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 235.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 166.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 166.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 208.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 216.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 333.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 176.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 294.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 333.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 294.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 288.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 294.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 249.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 288.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 249.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 124.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 166.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 208.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 166.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 166.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 288.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 294.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 294.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 166.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 208.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 19 | 8 | 0 | 0 | 0 |
19 | 35 | 8 | 0 | 0 | 0 |
8 | 8 | 46 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.8 | -20.3 | -3.6 | -0.0 | 0.0 | 0.0 |
-20.3 | 39.8 | -3.6 | 0.0 | -0.0 | 0.0 |
-3.6 | -3.6 | 23.1 | 0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 120.2 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 120.2 | 0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 0.0 | 53.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCaBr3 (mp-998198) | 0.0485 | 0.024 | 3 |
RbInBr3 (mp-998194) | 0.0382 | 0.041 | 3 |
RbInCl3 (mp-998195) | 0.0321 | 0.036 | 3 |
CsSrCl3 (mp-1080233) | 0.0353 | 0.013 | 3 |
CsTlBr3 (mp-1080226) | 0.0459 | 0.012 | 3 |
BaSr7Ti8O24 (mp-1099778) | 0.1192 | 0.004 | 4 |
BaSr7(FeO3)8 (mp-1099685) | 0.1173 | 0.004 | 4 |
Sr2FeWO6 (mp-555520) | 0.0794 | 0.204 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.1167 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1155 | 0.081 | 4 |
Mn4N (mp-637576) | 0.1547 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1685 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1793 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1796 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1796 | 0.067 | 2 |
La5Sm3Co7CuO24 (mp-1076171) | 0.0937 | 0.105 | 5 |
La3SmV2Cr2O12 (mp-1076218) | 0.0891 | 0.132 | 5 |
Sr5Ca3Mn4(FeO6)4 (mp-1076796) | 0.0948 | 0.050 | 5 |
Sr5Ca3Ti3Mn5O24 (mp-1075962) | 0.0878 | 0.052 | 5 |
Sr5Ca3TiMn7O24 (mp-1075976) | 0.0910 | 0.068 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6532 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ca_sv Cl |
Final Energy/Atom-3.9407 eV |
Corrected Energy-19.7037 eV
-19.7037 eV = -19.7037 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)